All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-920.796454
Energy at 298.15K	-920.807978
HF Energy	-920.796454
Nuclear repulsion energy	1825.807024

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1g	3117	3085	0.00
2	A1g	1593	1576	0.00
3	A1g	1370	1356	0.00
4	A1g	1211	1199	0.00
5	A1g	1019	1009	0.00
6	A1g	477	472	0.00
7	A1u	894	885	0.00
8	A1u	510	505	0.00
9	A2g	3097	3065	0.00
10	A2g	1532	1517	0.00
11	A2g	1214	1201	0.00
12	A2g	907	897	0.00
13	A2g	616	609	0.00
14	A2u	845	836	114.60
15	A2u	551	545	22.82
16	A2u	124	123	4.14
17	B1g	750	742	0.00
18	B1g	160	158	0.00
19	B1u	3099	3067	0.00
20	B1u	1535	1520	0.00
21	B1u	1394	1379	0.00
22	B1u	1140	1128	0.00
23	B1u	663	656	0.00
24	B1u	545	539	0.00
25	B2g	913	903	0.00
26	B2g	840	831	0.00
27	B2g	627	621	0.00
28	B2g	219	217	0.00
29	B2u	3115	3083	0.00
30	B2u	1485	1470	0.00
31	B2u	1363	1349	0.00
32	B2u	1218	1205	0.00
33	B2u	1133	1121	0.00
34	B2u	463	458	0.00
35	E1g	899	890	0.00
35	E1g	899	890	0.00
36	E1g	827	818	0.00
36	E1g	827	818	0.00
37	E1g	659	652	0.00
37	E1g	659	652	0.00
38	E1g	438	434	0.00
38	E1g	438	434	0.00
39	E1g	290	287	0.00
39	E1g	290	287	0.00
40	E1u	3116	3084	87.67
40	E1u	3116	3084	87.68
41	E1u	3098	3066	6.31
41	E1u	3098	3066	6.31
42	E1u	1607	1591	11.11
42	E1u	1607	1591	11.11
43	E1u	1492	1476	1.86
43	E1u	1492	1476	1.86
44	E1u	1410	1395	1.43
44	E1u	1410	1395	1.43
45	E1u	1300	1286	25.19
45	E1u	1300	1286	25.19
46	E1u	1203	1191	0.45
46	E1u	1203	1191	0.45
47	E1u	1118	1106	9.54
47	E1u	1118	1106	9.54
48	E1u	803	795	0.04
48	E1u	803	795	0.04
49	E1u	754	747	4.70
49	E1u	754	747	4.70
50	E1u	373	369	3.10
50	E1u	373	369	3.10
51	E2g	3115	3083	0.00
51	E2g	3115	3083	0.00
52	E2g	3099	3067	0.00
52	E2g	3099	3067	0.00
53	E2g	1605	1588	0.00
53	E2g	1605	1588	0.00
54	E2g	1443	1428	0.00
54	E2g	1443	1428	0.00
55	E2g	1440	1426	0.00
55	E2g	1440	1426	0.00
56	E2g	1388	1373	0.00
56	E2g	1388	1373	0.00
57	E2g	1228	1216	0.00
57	E2g	1228	1216	0.00
58	E2g	1142	1130	0.00
58	E2g	1142	1130	0.00
59	E2g	979	969	0.00
59	E2g	979	969	0.00
60	E2g	671	664	0.00
60	E2g	671	664	0.00
61	E2g	477	472	0.00
61	E2g	477	472	0.00
62	E2g	358	355	0.00
62	E2g	358	355	0.00
63	E2u	907	898	0.00
63	E2u	907	898	0.00
64	E2u	805	796	0.00
64	E2u	805	796	0.00
65	E2u	762	754	0.00
65	E2u	762	754	0.00
66	E2u	533	528	0.00
66	E2u	533	528	0.00
67	E2u	293	290	0.00
67	E2u	293	290	0.00
68	E2u	86	85	0.00
68	E2u	86	85	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59585.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 58971.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G(2df,p)

A	B	C
0.01107	0.01107	0.00554

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.429	0.000
C2	1.238	0.714	0.000
C3	1.238	-0.714	0.000
C4	0.000	-1.429	0.000
C5	-1.238	-0.714	0.000
C6	-1.238	0.714	0.000
C7	0.000	2.857	0.000
C8	2.474	1.428	0.000
C9	2.474	-1.428	0.000
C10	0.000	-2.857	0.000
C11	-2.474	-1.428	0.000
C12	-2.474	1.428	0.000
C13	1.249	3.542	0.000
C14	2.443	2.853	0.000
C15	3.692	0.689	0.000
C16	3.692	-0.689	0.000
C17	2.443	-2.853	0.000
C18	1.249	-3.542	0.000
C19	-1.249	-3.542	0.000
C20	-2.443	-2.853	0.000
C21	-3.692	-0.689	0.000
C22	-3.692	0.689	0.000
C23	-2.443	2.853	0.000
C24	-1.249	3.542	0.000
H25	1.245	4.637	0.000
H26	3.393	3.396	0.000
H27	4.638	1.241	0.000
H28	4.638	-1.241	0.000
H29	3.393	-3.396	0.000
H30	1.245	-4.637	0.000
H31	-1.245	-4.637	0.000
H32	-3.393	-3.396	0.000
H33	-4.638	-1.241	0.000
H34	-4.638	1.241	0.000
H35	-3.393	3.396	0.000
H36	-1.245	4.637	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	C17	C18	C19	C20	C21	C22	C23	C24	H25	H26	H27	H28	H29	H30	H31	H32	H33	H34	H35	H36
C1		1.4290	2.4750	2.8579	2.4750	1.4290	1.4278	2.4741	3.7796	4.2857	3.7796	2.4741	2.4551	2.8278	3.7659	4.2568	4.9300	5.1259	5.1259	4.9300	4.2568	3.7659	2.8278	2.4551	3.4407	3.9222	4.6416	5.3511	5.8988	6.1920	6.1920	5.8988	5.3511	4.6416	3.9222	3.4407
C2	1.4290		1.4290	2.4750	2.8579	2.4750	2.4741	1.4278	2.4741	3.7796	4.2857	3.7796	2.8278	2.4551	2.4551	2.8278	3.7659	4.2568	4.9300	5.1259	5.1259	4.9300	4.2568	3.7659	3.9222	3.4407	3.4407	3.9222	4.6416	5.3511	5.8988	6.1920	6.1920	5.8988	5.3511	4.6416
C3	2.4750	1.4290		1.4290	2.4750	2.8579	3.7796	2.4741	1.4278	2.4741	3.7796	4.2857	4.2568	3.7659	2.8278	2.4551	2.4551	2.8278	3.7659	4.2568	4.9300	5.1259	5.1259	4.9300	5.3511	4.6416	3.9222	3.4407	3.4407	3.9222	4.6416	5.3511	5.8988	6.1920	6.1920	5.8988
C4	2.8579	2.4750	1.4290		1.4290	2.4750	4.2857	3.7796	2.4741	1.4278	2.4741	3.7796	5.1259	4.9300	4.2568	3.7659	2.8278	2.4551	2.4551	2.8278	3.7659	4.2568	4.9300	5.1259	6.1920	5.8988	5.3511	4.6416	3.9222	3.4407	3.4407	3.9222	4.6416	5.3511	5.8988	6.1920
C5	2.4750	2.8579	2.4750	1.4290		1.4290	3.7796	4.2857	3.7796	2.4741	1.4278	2.4741	4.9300	5.1259	5.1259	4.9300	4.2568	3.7659	2.8278	2.4551	2.4551	2.8278	3.7659	4.2568	5.8988	6.1920	6.1920	5.8988	5.3511	4.6416	3.9222	3.4407	3.4407	3.9222	4.6416	5.3511
C6	1.4290	2.4750	2.8579	2.4750	1.4290		2.4741	3.7796	4.2857	3.7796	2.4741	1.4278	3.7659	4.2568	4.9300	5.1259	5.1259	4.9300	4.2568	3.7659	2.8278	2.4551	2.4551	2.8278	4.6416	5.3511	5.8988	6.1920	6.1920	5.8988	5.3511	4.6416	3.9222	3.4407	3.4407	3.9222
C7	1.4278	2.4741	3.7796	4.2857	3.7796	2.4741		2.8568	4.9481	5.7136	4.9481	2.8568	1.4252	2.4430	4.2817	5.1193	6.2107	6.5199	6.5199	6.2107	5.1193	4.2817	2.4430	1.4252	2.1718	3.4358	4.9113	6.1884	7.1143	7.5961	7.5961	7.1143	6.1884	4.9113	3.4358	2.1718
C8	2.4741	1.4278	2.4741	3.7796	4.2857	3.7796	2.8568		2.8568	4.9481	5.7136	4.9481	2.4430	1.4252	1.4252	2.4430	4.2817	5.1193	6.2107	6.5199	6.5199	6.2107	5.1193	4.2817	3.4358	2.1718	2.1718	3.4358	4.9113	6.1884	7.1143	7.5961	7.5961	7.1143	6.1884	4.9113
C9	3.7796	2.4741	1.4278	2.4741	3.7796	4.2857	4.9481	2.8568		2.8568	4.9481	5.7136	5.1193	4.2817	2.4430	1.4252	1.4252	2.4430	4.2817	5.1193	6.2107	6.5199	6.5199	6.2107	6.1884	4.9113	3.4358	2.1718	2.1718	3.4358	4.9113	6.1884	7.1143	7.5961	7.5961	7.1143
C10	4.2857	3.7796	2.4741	1.4278	2.4741	3.7796	5.7136	4.9481	2.8568		2.8568	4.9481	6.5199	6.2107	5.1193	4.2817	2.4430	1.4252	1.4252	2.4430	4.2817	5.1193	6.2107	6.5199	7.5961	7.1143	6.1884	4.9113	3.4358	2.1718	2.1718	3.4358	4.9113	6.1884	7.1143	7.5961
C11	3.7796	4.2857	3.7796	2.4741	1.4278	2.4741	4.9481	5.7136	4.9481	2.8568		2.8568	6.2107	6.5199	6.5199	6.2107	5.1193	4.2817	2.4430	1.4252	1.4252	2.4430	4.2817	5.1193	7.1143	7.5961	7.5961	7.1143	6.1884	4.9113	3.4358	2.1718	2.1718	3.4358	4.9113	6.1884
C12	2.4741	3.7796	4.2857	3.7796	2.4741	1.4278	2.8568	4.9481	5.7136	4.9481	2.8568		4.2817	5.1193	6.2107	6.5199	6.5199	6.2107	5.1193	4.2817	2.4430	1.4252	1.4252	2.4430	4.9113	6.1884	7.1143	7.5961	7.5961	7.1143	6.1884	4.9113	3.4358	2.1718	2.1718	3.4358
C13	2.4551	2.8278	4.2568	5.1259	4.9300	3.7659	1.4252	2.4430	5.1193	6.5199	6.2107	4.2817		1.3781	3.7562	4.8859	6.5059	7.0846	7.5124	7.3849	6.5059	5.7065	3.7562	2.4990	1.0944	2.1487	4.0961	5.8614	7.2620	8.1790	8.5508	8.3484	7.5852	6.3212	4.6450	2.7236
C14	2.8278	2.4551	3.7659	4.9300	5.1259	4.2568	2.4430	1.4252	4.2817	6.2107	6.5199	5.1193	1.3781		2.4990	3.7562	5.7065	6.5059	7.3849	7.5124	7.0846	6.5059	4.8859	3.7562	2.1487	1.0944	2.7236	4.6450	6.3212	7.5852	8.3484	8.5508	8.1790	7.2620	5.8614	4.0961
C15	3.7659	2.4551	2.8278	4.2568	5.1259	4.9300	4.2817	1.4252	2.4430	5.1193	6.5199	6.2107	3.7562	2.4990		1.3781	3.7562	4.8859	6.5059	7.0846	7.5124	7.3849	6.5059	5.7065	4.6450	2.7236	1.0944	2.1487	4.0961	5.8614	7.2620	8.1790	8.5508	8.3484	7.5852	6.3212
C16	4.2568	2.8278	2.4551	3.7659	4.9300	5.1259	5.1193	2.4430	1.4252	4.2817	6.2107	6.5199	4.8859	3.7562	1.3781		2.4990	3.7562	5.7065	6.5059	7.3849	7.5124	7.0846	6.5059	5.8614	4.0961	2.1487	1.0944	2.7236	4.6450	6.3212	7.5852	8.3484	8.5508	8.1790	7.2620
C17	4.9300	3.7659	2.4551	2.8278	4.2568	5.1259	6.2107	4.2817	1.4252	2.4430	5.1193	6.5199	6.5059	5.7065	3.7562	2.4990		1.3781	3.7562	4.8859	6.5059	7.0846	7.5124	7.3849	7.5852	6.3212	4.6450	2.7236	1.0944	2.1487	4.0961	5.8614	7.2620	8.1790	8.5508	8.3484
C18	5.1259	4.2568	2.8278	2.4551	3.7659	4.9300	6.5199	5.1193	2.4430	1.4252	4.2817	6.2107	7.0846	6.5059	4.8859	3.7562	1.3781		2.4990	3.7562	5.7065	6.5059	7.3849	7.5124	8.1790	7.2620	5.8614	4.0961	2.1487	1.0944	2.7236	4.6450	6.3212	7.5852	8.3484	8.5508
C19	5.1259	4.9300	3.7659	2.4551	2.8278	4.2568	6.5199	6.2107	4.2817	1.4252	2.4430	5.1193	7.5124	7.3849	6.5059	5.7065	3.7562	2.4990		1.3781	3.7562	4.8859	6.5059	7.0846	8.5508	8.3484	7.5852	6.3212	4.6450	2.7236	1.0944	2.1487	4.0961	5.8614	7.2620	8.1790
C20	4.9300	5.1259	4.2568	2.8278	2.4551	3.7659	6.2107	6.5199	5.1193	2.4430	1.4252	4.2817	7.3849	7.5124	7.0846	6.5059	4.8859	3.7562	1.3781		2.4990	3.7562	5.7065	6.5059	8.3484	8.5508	8.1790	7.2620	5.8614	4.0961	2.1487	1.0944	2.7236	4.6450	6.3212	7.5852
C21	4.2568	5.1259	4.9300	3.7659	2.4551	2.8278	5.1193	6.5199	6.2107	4.2817	1.4252	2.4430	6.5059	7.0846	7.5124	7.3849	6.5059	5.7065	3.7562	2.4990		1.3781	3.7562	4.8859	7.2620	8.1790	8.5508	8.3484	7.5852	6.3212	4.6450	2.7236	1.0944	2.1487	4.0961	5.8614
C22	3.7659	4.9300	5.1259	4.2568	2.8278	2.4551	4.2817	6.2107	6.5199	5.1193	2.4430	1.4252	5.7065	6.5059	7.3849	7.5124	7.0846	6.5059	4.8859	3.7562	1.3781		2.4990	3.7562	6.3212	7.5852	8.3484	8.5508	8.1790	7.2620	5.8614	4.0961	2.1487	1.0944	2.7236	4.6450
C23	2.8278	4.2568	5.1259	4.9300	3.7659	2.4551	2.4430	5.1193	6.5199	6.2107	4.2817	1.4252	3.7562	4.8859	6.5059	7.0846	7.5124	7.3849	6.5059	5.7065	3.7562	2.4990		1.3781	4.0961	5.8614	7.2620	8.1790	8.5508	8.3484	7.5852	6.3212	4.6450	2.7236	1.0944	2.1487
C24	2.4551	3.7659	4.9300	5.1259	4.2568	2.8278	1.4252	4.2817	6.2107	6.5199	5.1193	2.4430	2.4990	3.7562	5.7065	6.5059	7.3849	7.5124	7.0846	6.5059	4.8859	3.7562	1.3781		2.7236	4.6450	6.3212	7.5852	8.3484	8.5508	8.1790	7.2620	5.8614	4.0961	2.1487	1.0944
H25	3.4407	3.9222	5.3511	6.1920	5.8988	4.6416	2.1718	3.4358	6.1884	7.5961	7.1143	4.9113	1.0944	2.1487	4.6450	5.8614	7.5852	8.1790	8.5508	8.3484	7.2620	6.3212	4.0961	2.7236		2.4811	4.8008	6.7864	8.3152	9.2733	9.6016	9.2755	8.3152	6.7923	4.8008	2.4891
H26	3.9222	3.4407	4.6416	5.8988	6.1920	5.3511	3.4358	2.1718	4.9113	7.1143	7.5961	6.1884	2.1487	1.0944	2.7236	4.0961	6.3212	7.2620	8.3484	8.5508	8.1790	7.5852	5.8614	4.6450	2.4811		2.4891	4.8008	6.7923	8.3152	9.2755	9.6016	9.2733	8.3152	6.7864	4.8008
H27	4.6416	3.4407	3.9222	5.3511	6.1920	5.8988	4.9113	2.1718	3.4358	6.1884	7.5961	7.1143	4.0961	2.7236	1.0944	2.1487	4.6450	5.8614	7.5852	8.1790	8.5508	8.3484	7.2620	6.3212	4.8008	2.4891		2.4811	4.8008	6.7864	8.3152	9.2733	9.6016	9.2755	8.3152	6.7923
H28	5.3511	3.9222	3.4407	4.6416	5.8988	6.1920	6.1884	3.4358	2.1718	4.9113	7.1143	7.5961	5.8614	4.6450	2.1487	1.0944	2.7236	4.0961	6.3212	7.2620	8.3484	8.5508	8.1790	7.5852	6.7864	4.8008	2.4811		2.4891	4.8008	6.7923	8.3152	9.2755	9.6016	9.2733	8.3152
H29	5.8988	4.6416	3.4407	3.9222	5.3511	6.1920	7.1143	4.9113	2.1718	3.4358	6.1884	7.5961	7.2620	6.3212	4.0961	2.7236	1.0944	2.1487	4.6450	5.8614	7.5852	8.1790	8.5508	8.3484	8.3152	6.7923	4.8008	2.4891		2.4811	4.8008	6.7864	8.3152	9.2733	9.6016	9.2755
H30	6.1920	5.3511	3.9222	3.4407	4.6416	5.8988	7.5961	6.1884	3.4358	2.1718	4.9113	7.1143	8.1790	7.5852	5.8614	4.6450	2.1487	1.0944	2.7236	4.0961	6.3212	7.2620	8.3484	8.5508	9.2733	8.3152	6.7864	4.8008	2.4811		2.4891	4.8008	6.7923	8.3152	9.2755	9.6016
H31	6.1920	5.8988	4.6416	3.4407	3.9222	5.3511	7.5961	7.1143	4.9113	2.1718	3.4358	6.1884	8.5508	8.3484	7.2620	6.3212	4.0961	2.7236	1.0944	2.1487	4.6450	5.8614	7.5852	8.1790	9.6016	9.2755	8.3152	6.7923	4.8008	2.4891		2.4811	4.8008	6.7864	8.3152	9.2733
H32	5.8988	6.1920	5.3511	3.9222	3.4407	4.6416	7.1143	7.5961	6.1884	3.4358	2.1718	4.9113	8.3484	8.5508	8.1790	7.5852	5.8614	4.6450	2.1487	1.0944	2.7236	4.0961	6.3212	7.2620	9.2755	9.6016	9.2733	8.3152	6.7864	4.8008	2.4811		2.4891	4.8008	6.7923	8.3152
H33	5.3511	6.1920	5.8988	4.6416	3.4407	3.9222	6.1884	7.5961	7.1143	4.9113	2.1718	3.4358	7.5852	8.1790	8.5508	8.3484	7.2620	6.3212	4.0961	2.7236	1.0944	2.1487	4.6450	5.8614	8.3152	9.2733	9.6016	9.2755	8.3152	6.7923	4.8008	2.4891		2.4811	4.8008	6.7864
H34	4.6416	5.8988	6.1920	5.3511	3.9222	3.4407	4.9113	7.1143	7.5961	6.1884	3.4358	2.1718	6.3212	7.2620	8.3484	8.5508	8.1790	7.5852	5.8614	4.6450	2.1487	1.0944	2.7236	4.0961	6.7923	8.3152	9.2755	9.6016	9.2733	8.3152	6.7864	4.8008	2.4811		2.4891	4.8008
H35	3.9222	5.3511	6.1920	5.8988	4.6416	3.4407	3.4358	6.1884	7.5961	7.1143	4.9113	2.1718	4.6450	5.8614	7.5852	8.1790	8.5508	8.3484	7.2620	6.3212	4.0961	2.7236	1.0944	2.1487	4.8008	6.7864	8.3152	9.2733	9.6016	9.2755	8.3152	6.7923	4.8008	2.4891		2.4811
H36	3.4407	4.6416	5.8988	6.1920	5.3511	3.9222	2.1718	4.9113	7.1143	7.5961	6.1884	3.4358	2.7236	4.0961	6.3212	7.2620	8.3484	8.5508	8.1790	7.5852	5.8614	4.6450	2.1487	1.0944	2.4891	4.8008	6.7923	8.3152	9.2755	9.6016	9.2733	8.3152	6.7864	4.8008	2.4811

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	120.000		C1	C2	C8	120.000
C1	C6	C5	120.000		C1	C6	C12	120.000
C1	C7	C13	118.750		C1	C7	C24	118.750
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.750		C2	C8	C15	118.750
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.750
C3	C9	C17	118.750		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.750		C4	C10	C19	118.750
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.750		C5	C11	C21	118.750
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.750		C6	C12	C23	118.750
C7	C13	C14	121.250		C7	C13	H25	118.491
C7	C24	C23	121.250		C7	C24	H36	118.491
C8	C14	C13	121.250		C8	C14	H26	118.491
C8	C15	C16	121.250		C8	C15	H27	118.491
C9	C16	C15	121.250		C9	C16	H28	118.491
C9	C17	C18	121.250		C9	C17	H29	118.491
C10	C18	C17	121.250		C10	C18	H30	118.491
C10	C19	C20	121.250		C10	C19	H31	118.491
C11	C20	C19	121.250		C11	C20	H32	118.491
C11	C21	C22	121.250		C11	C21	H33	118.491
C12	C22	C21	121.250		C12	C22	H34	118.491
C12	C23	C24	121.250		C12	C23	H35	118.491
C13	C7	C24	122.500		C13	C14	H26	120.259
C14	C8	C15	122.500		C14	C13	H25	120.259
C15	C16	H28	120.259		C16	C9	C17	122.500
C16	C15	H27	120.259		C17	C18	H30	120.259
C18	C10	C19	122.500		C18	C17	H29	120.259
C19	C20	H32	120.259		C20	C11	C21	122.500
C20	C19	H31	120.259		C21	C22	H34	120.259
C22	C12	C23	122.500		C22	C21	H33	120.259
C23	C24	H36	120.259		C24	C23	H35	120.259

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.043
2	C	0.043
3	C	0.043
4	C	0.043
5	C	0.043
6	C	0.043
7	C	0.235
8	C	0.235
9	C	0.235
10	C	0.235
11	C	0.235
12	C	0.235
13	C	-0.239
14	C	-0.239
15	C	-0.239
16	C	-0.239
17	C	-0.239
18	C	-0.239
19	C	-0.239
20	C	-0.239
21	C	-0.239
22	C	-0.239
23	C	-0.239
24	C	-0.239
25	H	0.100
26	H	0.100
27	H	0.100
28	H	0.100
29	H	0.100
30	H	0.100
31	H	0.100
32	H	0.100
33	H	0.100
34	H	0.100
35	H	0.100
36	H	0.100

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -116.406 0.000 0.000 y 0.000 -116.406 0.000 z 0.000 0.000 -140.114

Traceless   x y z x 11.854 0.000 0.000 y 0.000 11.854 0.000 z 0.000 0.000 -23.708

Polar 3z2-r2 -47.416 x2-y2 0.000 xy 0.000 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	56.949	0.000	0.000
y	0.000	56.948	0.000
z	0.000	0.000	12.539

<r²> (average value of r²) Ų

<r2>	1737.376
(<r2>)1/2	41.682