All results from a given calculation for C₂₄H₁₂ (Coronene)

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-920.806638
Energy at 298.15K	-920.818459
HF Energy	-920.806638
Nuclear repulsion energy	1820.382253

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/cc-pVDZ

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	3122	3104	0.00
2	A1g	1600	1591	0.00
3	A1g	1380	1372	0.00
4	A1g	1205	1198	0.00
5	A1g	1023	1017	0.00
6	A1g	478	476	0.00
7	A1u	935	929	0.00
8	A1u	518	515	0.00
9	A2g	3102	3084	0.00
10	A2g	1541	1532	0.00
11	A2g	1207	1200	0.00
12	A2g	904	899	0.00
13	A2g	617	614	0.00
14	A2u	856	852	100.35
15	A2u	560	557	27.95
16	A2u	126	126	5.17
17	B1g	759	754	0.00
18	B1g	160	159	0.00
19	B1u	3103	3085	0.00
20	B1u	1548	1539	0.00
21	B1u	1386	1378	0.00
22	B1u	1138	1131	0.00
23	B1u	665	661	0.00
24	B1u	546	543	0.00
25	B2g	958	953	0.00
26	B2g	921	916	0.00
27	B2g	652	648	0.00
28	B2g	222	221	0.00
29	B2u	3119	3101	0.00
30	B2u	1501	1492	0.00
31	B2u	1375	1367	0.00
32	B2u	1225	1218	0.00
33	B2u	1124	1117	0.00
34	B2u	465	462	0.00
35	E1g	941	936	0.00
35	E1g	941	936	0.00
36	E1g	840	835	0.00
36	E1g	840	835	0.00
37	E1g	673	669	0.00
37	E1g	673	669	0.00
38	E1g	447	444	0.00
38	E1g	447	444	0.00
39	E1g	293	291	0.00
39	E1g	293	291	0.00
40	E1u	3121	3103	85.82
40	E1u	3121	3103	85.81
41	E1u	3102	3084	7.13
41	E1u	3102	3084	7.13
42	E1u	1619	1609	9.48
42	E1u	1619	1609	9.49
43	E1u	1497	1488	2.56
43	E1u	1497	1488	2.56
44	E1u	1421	1412	1.23
44	E1u	1421	1412	1.23
45	E1u	1300	1293	24.03
45	E1u	1300	1293	24.04
46	E1u	1199	1192	0.35
46	E1u	1199	1192	0.35
47	E1u	1113	1106	13.03
47	E1u	1113	1106	13.03
48	E1u	806	801	0.00
48	E1u	806	801	0.00
49	E1u	756	752	4.52
49	E1u	756	752	4.52
50	E1u	374	372	3.57
50	E1u	374	372	3.57
51	E2g	3120	3102	0.00
51	E2g	3120	3102	0.00
52	E2g	3103	3085	0.00
52	E2g	3103	3085	0.00
53	E2g	1620	1611	0.00
53	E2g	1620	1611	0.00
54	E2g	1454	1446	0.00
54	E2g	1454	1446	0.00
55	E2g	1448	1440	0.00
55	E2g	1448	1440	0.00
56	E2g	1387	1379	0.00
56	E2g	1387	1379	0.00
57	E2g	1228	1221	0.00
57	E2g	1228	1221	0.00
58	E2g	1133	1127	0.00
58	E2g	1133	1127	0.00
59	E2g	982	976	0.00
59	E2g	982	976	0.00
60	E2g	672	668	0.00
60	E2g	672	668	0.00
61	E2g	481	478	0.00
61	E2g	481	478	0.00
62	E2g	359	357	0.00
62	E2g	359	357	0.00
63	E2u	951	946	0.00
63	E2u	951	946	0.00
64	E2u	840	835	0.00
64	E2u	840	835	0.00
65	E2u	776	772	0.00
65	E2u	776	772	0.00
66	E2u	547	544	0.00
66	E2u	547	544	0.00
67	E2u	296	294	0.00
67	E2u	296	294	0.00
68	E2u	86	86	0.00
68	E2u	86	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60002.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 59654.0 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/cc-pVDZ

A	B	C
0.01101	0.01101	0.00550

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_6h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.433	0.000
C2	1.241	0.716	0.000
C3	1.241	-0.716	0.000
C4	0.000	-1.433	0.000
C5	-1.241	-0.716	0.000
C6	-1.241	0.716	0.000
C7	0.000	2.865	0.000
C8	2.481	1.432	0.000
C9	2.481	-1.432	0.000
C10	0.000	-2.865	0.000
C11	-2.481	-1.432	0.000
C12	-2.481	1.432	0.000
C13	1.253	3.553	0.000
C14	2.450	2.861	0.000
C15	3.703	0.691	0.000
C16	3.703	-0.691	0.000
C17	2.450	-2.861	0.000
C18	1.253	-3.553	0.000
C19	-1.253	-3.553	0.000
C20	-2.450	-2.861	0.000
C21	-3.703	-0.691	0.000
C22	-3.703	0.691	0.000
C23	-2.450	2.861	0.000
C24	-1.253	3.553	0.000
H25	1.249	4.653	0.000
H26	3.405	3.408	0.000
H27	4.654	1.245	0.000
H28	4.654	-1.245	0.000
H29	3.405	-3.408	0.000
H30	1.249	-4.653	0.000
H31	-1.249	-4.653	0.000
H32	-3.405	-3.408	0.000
H33	-4.654	-1.245	0.000
H34	-4.654	1.245	0.000
H35	-3.405	3.408	0.000
H36	-1.249	4.653	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		1.4330	2.4820	2.8659	2.4820	1.4330	1.4318	2.4809	3.7902	4.2977	3.7902	2.4809	2.4621	2.8361	3.7765	4.2690	4.9440	5.1405	5.1405	4.9440	4.2690	3.7765	2.8361	2.4621	3.4539	3.9366	4.6580	5.3696	5.9188	6.2129	6.2129	5.9188	5.3696	4.6580	3.9366	3.4539
C2	1.4330		1.4330	2.4820	2.8659	2.4820	2.4809	1.4318	2.4809	3.7902	4.2977	3.7902	2.8361	2.4621	2.4621	2.8361	3.7765	4.2690	4.9440	5.1405	5.1405	4.9440	4.2690	3.7765	3.9366	3.4539	3.4539	3.9366	4.6580	5.3696	5.9188	6.2129	6.2129	5.9188	5.3696	4.6580
C3	2.4820	1.4330		1.4330	2.4820	2.8659	3.7902	2.4809	1.4318	2.4809	3.7902	4.2977	4.2690	3.7765	2.8361	2.4621	2.4621	2.8361	3.7765	4.2690	4.9440	5.1405	5.1405	4.9440	5.3696	4.6580	3.9366	3.4539	3.4539	3.9366	4.6580	5.3696	5.9188	6.2129	6.2129	5.9188
C4	2.8659	2.4820	1.4330		1.4330	2.4820	4.2977	3.7902	2.4809	1.4318	2.4809	3.7902	5.1405	4.9440	4.2690	3.7765	2.8361	2.4621	2.4621	2.8361	3.7765	4.2690	4.9440	5.1405	6.2129	5.9188	5.3696	4.6580	3.9366	3.4539	3.4539	3.9366	4.6580	5.3696	5.9188	6.2129
C5	2.4820	2.8659	2.4820	1.4330		1.4330	3.7902	4.2977	3.7902	2.4809	1.4318	2.4809	4.9440	5.1405	5.1405	4.9440	4.2690	3.7765	2.8361	2.4621	2.4621	2.8361	3.7765	4.2690	5.9188	6.2129	6.2129	5.9188	5.3696	4.6580	3.9366	3.4539	3.4539	3.9366	4.6580	5.3696
C6	1.4330	2.4820	2.8659	2.4820	1.4330		2.4809	3.7902	4.2977	3.7902	2.4809	1.4318	3.7765	4.2690	4.9440	5.1405	5.1405	4.9440	4.2690	3.7765	2.8361	2.4621	2.4621	2.8361	4.6580	5.3696	5.9188	6.2129	6.2129	5.9188	5.3696	4.6580	3.9366	3.4539	3.4539	3.9366
C7	1.4318	2.4809	3.7902	4.2977	3.7902	2.4809		2.8648	4.9619	5.7295	4.9619	2.8648	1.4291	2.4502	4.2936	5.1340	6.2281	6.5384	6.5384	6.2281	5.1340	4.2936	2.4502	1.4291	2.1813	3.4484	4.9280	6.2090	7.1376	7.6209	7.6209	7.1376	6.2090	4.9280	3.4484	2.1813
C8	2.4809	1.4318	2.4809	3.7902	4.2977	3.7902	2.8648		2.8648	4.9619	5.7295	4.9619	2.4502	1.4291	1.4291	2.4502	4.2936	5.1340	6.2281	6.5384	6.5384	6.2281	5.1340	4.2936	3.4483	2.1813	2.1813	3.4484	4.9280	6.2090	7.1376	7.6209	7.6209	7.1376	6.2090	4.9280
C9	3.7902	2.4809	1.4318	2.4809	3.7902	4.2977	4.9619	2.8648		2.8648	4.9619	5.7295	5.1340	4.2936	2.4502	1.4291	1.4291	2.4502	4.2936	5.1340	6.2281	6.5384	6.5384	6.2281	6.2090	4.9280	3.4484	2.1813	2.1813	3.4483	4.9280	6.2090	7.1376	7.6209	7.6209	7.1376
C10	4.2977	3.7902	2.4809	1.4318	2.4809	3.7902	5.7295	4.9619	2.8648		2.8648	4.9619	6.5384	6.2281	5.1340	4.2936	2.4502	1.4291	1.4291	2.4502	4.2936	5.1340	6.2281	6.5384	7.6209	7.1376	6.2090	4.9280	3.4484	2.1813	2.1813	3.4484	4.9280	6.2090	7.1376	7.6209
C11	3.7902	4.2977	3.7902	2.4809	1.4318	2.4809	4.9619	5.7295	4.9619	2.8648		2.8648	6.2281	6.5384	6.5384	6.2281	5.1340	4.2936	2.4502	1.4291	1.4291	2.4502	4.2936	5.1340	7.1376	7.6209	7.6209	7.1376	6.2090	4.9280	3.4483	2.1813	2.1813	3.4484	4.9280	6.2090
C12	2.4809	3.7902	4.2977	3.7902	2.4809	1.4318	2.8648	4.9619	5.7295	4.9619	2.8648		4.2936	5.1340	6.2281	6.5384	6.5384	6.2281	5.1340	4.2936	2.4502	1.4291	1.4291	2.4502	4.9280	6.2090	7.1376	7.6209	7.6209	7.1376	6.2090	4.9280	3.4484	2.1813	2.1813	3.4483
C13	2.4621	2.8361	4.2690	5.1405	4.9440	3.7765	1.4291	2.4502	5.1340	6.5384	6.2281	4.2936		1.3827	3.7669	4.9004	6.5245	7.1050	7.5338	7.4059	6.5245	5.7223	3.7669	2.5055	1.1006	2.1574	4.1103	5.8810	7.2859	8.2056	8.5785	8.3754	7.6097	6.3416	4.6602	2.7331
C14	2.8361	2.4621	3.7765	4.9440	5.1405	4.2690	2.4502	1.4291	4.2936	6.2281	6.5384	5.1340	1.3827		2.5055	3.7669	5.7223	6.5245	7.4059	7.5338	7.1050	6.5245	4.9004	3.7669	2.1574	1.1006	2.7331	4.6602	6.3416	7.6097	8.3754	8.5785	8.2056	7.2859	5.8810	4.1103
C15	3.7765	2.4621	2.8361	4.2690	5.1405	4.9440	4.2936	1.4291	2.4502	5.1340	6.5384	6.2281	3.7669	2.5055		1.3827	3.7669	4.9004	6.5245	7.1050	7.5338	7.4059	6.5245	5.7223	4.6602	2.7331	1.1006	2.1574	4.1103	5.8810	7.2859	8.2056	8.5785	8.3754	7.6097	6.3416
C16	4.2690	2.8361	2.4621	3.7765	4.9440	5.1405	5.1340	2.4502	1.4291	4.2936	6.2281	6.5384	4.9004	3.7669	1.3827		2.5055	3.7669	5.7223	6.5245	7.4059	7.5338	7.1050	6.5245	5.8810	4.1103	2.1574	1.1006	2.7331	4.6602	6.3416	7.6097	8.3754	8.5785	8.2056	7.2859
C17	4.9440	3.7765	2.4621	2.8361	4.2690	5.1405	6.2281	4.2936	1.4291	2.4502	5.1340	6.5384	6.5245	5.7223	3.7669	2.5055		1.3827	3.7669	4.9004	6.5245	7.1050	7.5338	7.4059	7.6097	6.3416	4.6602	2.7331	1.1006	2.1574	4.1103	5.8810	7.2859	8.2056	8.5785	8.3754
C18	5.1405	4.2690	2.8361	2.4621	3.7765	4.9440	6.5384	5.1340	2.4502	1.4291	4.2936	6.2281	7.1050	6.5245	4.9004	3.7669	1.3827		2.5055	3.7669	5.7223	6.5245	7.4059	7.5338	8.2056	7.2859	5.8810	4.1103	2.1574	1.1006	2.7331	4.6602	6.3416	7.6097	8.3754	8.5785
C19	5.1405	4.9440	3.7765	2.4621	2.8361	4.2690	6.5384	6.2281	4.2936	1.4291	2.4502	5.1340	7.5338	7.4059	6.5245	5.7223	3.7669	2.5055		1.3827	3.7669	4.9004	6.5245	7.1050	8.5785	8.3754	7.6097	6.3416	4.6602	2.7331	1.1006	2.1574	4.1103	5.8810	7.2859	8.2056
C20	4.9440	5.1405	4.2690	2.8361	2.4621	3.7765	6.2281	6.5384	5.1340	2.4502	1.4291	4.2936	7.4059	7.5338	7.1050	6.5245	4.9004	3.7669	1.3827		2.5055	3.7669	5.7223	6.5245	8.3754	8.5785	8.2056	7.2859	5.8810	4.1103	2.1574	1.1006	2.7331	4.6602	6.3416	7.6097
C21	4.2690	5.1405	4.9440	3.7765	2.4621	2.8361	5.1340	6.5384	6.2281	4.2936	1.4291	2.4502	6.5245	7.1050	7.5338	7.4059	6.5245	5.7223	3.7669	2.5055		1.3827	3.7669	4.9004	7.2859	8.2056	8.5785	8.3754	7.6097	6.3416	4.6602	2.7331	1.1006	2.1574	4.1103	5.8810
C22	3.7765	4.9440	5.1405	4.2690	2.8361	2.4621	4.2936	6.2281	6.5384	5.1340	2.4502	1.4291	5.7223	6.5245	7.4059	7.5338	7.1050	6.5245	4.9004	3.7669	1.3827		2.5055	3.7669	6.3416	7.6097	8.3754	8.5785	8.2056	7.2859	5.8810	4.1103	2.1574	1.1006	2.7331	4.6602
C23	2.8361	4.2690	5.1405	4.9440	3.7765	2.4621	2.4502	5.1340	6.5384	6.2281	4.2936	1.4291	3.7669	4.9004	6.5245	7.1050	7.5338	7.4059	6.5245	5.7223	3.7669	2.5055		1.3827	4.1103	5.8810	7.2859	8.2056	8.5785	8.3754	7.6097	6.3416	4.6602	2.7331	1.1006	2.1574
C24	2.4621	3.7765	4.9440	5.1405	4.2690	2.8361	1.4291	4.2936	6.2281	6.5384	5.1340	2.4502	2.5055	3.7669	5.7223	6.5245	7.4059	7.5338	7.1050	6.5245	4.9004	3.7669	1.3827		2.7331	4.6602	6.3416	7.6097	8.3754	8.5785	8.2056	7.2859	5.8810	4.1103	2.1574	1.1006
H25	3.4539	3.9366	5.3696	6.2129	5.9188	4.6580	2.1813	3.4483	6.2090	7.6209	7.1376	4.9280	1.1006	2.1574	4.6602	5.8810	7.6097	8.2056	8.5785	8.3754	7.2859	6.3416	4.1103	2.7331		2.4899	4.8178	6.8105	8.3447	9.3062	9.6356	9.3084	8.3447	6.8163	4.8178	2.4978
H26	3.9366	3.4539	4.6580	5.9188	6.2129	5.3696	3.4484	2.1813	4.9280	7.1376	7.6209	6.2090	2.1574	1.1006	2.7331	4.1103	6.3416	7.2859	8.3754	8.5785	8.2056	7.6097	5.8810	4.6602	2.4899		2.4978	4.8178	6.8163	8.3447	9.3084	9.6356	9.3062	8.3447	6.8105	4.8178
H27	4.6580	3.4539	3.9366	5.3696	6.2129	5.9188	4.9280	2.1813	3.4484	6.2090	7.6209	7.1376	4.1103	2.7331	1.1006	2.1574	4.6602	5.8810	7.6097	8.2056	8.5785	8.3754	7.2859	6.3416	4.8178	2.4978		2.4899	4.8178	6.8105	8.3447	9.3062	9.6356	9.3084	8.3447	6.8163
H28	5.3696	3.9366	3.4539	4.6580	5.9188	6.2129	6.2090	3.4484	2.1813	4.9280	7.1376	7.6209	5.8810	4.6602	2.1574	1.1006	2.7331	4.1103	6.3416	7.2859	8.3754	8.5785	8.2056	7.6097	6.8105	4.8178	2.4899		2.4978	4.8178	6.8163	8.3447	9.3084	9.6356	9.3062	8.3447
H29	5.9188	4.6580	3.4539	3.9366	5.3696	6.2129	7.1376	4.9280	2.1813	3.4484	6.2090	7.6209	7.2859	6.3416	4.1103	2.7331	1.1006	2.1574	4.6602	5.8810	7.6097	8.2056	8.5785	8.3754	8.3447	6.8163	4.8178	2.4978		2.4899	4.8178	6.8105	8.3447	9.3062	9.6356	9.3084
H30	6.2129	5.3696	3.9366	3.4539	4.6580	5.9188	7.6209	6.2090	3.4483	2.1813	4.9280	7.1376	8.2056	7.6097	5.8810	4.6602	2.1574	1.1006	2.7331	4.1103	6.3416	7.2859	8.3754	8.5785	9.3062	8.3447	6.8105	4.8178	2.4899		2.4978	4.8178	6.8163	8.3447	9.3084	9.6356
H31	6.2129	5.9188	4.6580	3.4539	3.9366	5.3696	7.6209	7.1376	4.9280	2.1813	3.4483	6.2090	8.5785	8.3754	7.2859	6.3416	4.1103	2.7331	1.1006	2.1574	4.6602	5.8810	7.6097	8.2056	9.6356	9.3084	8.3447	6.8163	4.8178	2.4978		2.4899	4.8178	6.8105	8.3447	9.3062
H32	5.9188	6.2129	5.3696	3.9366	3.4539	4.6580	7.1376	7.6209	6.2090	3.4484	2.1813	4.9280	8.3754	8.5785	8.2056	7.6097	5.8810	4.6602	2.1574	1.1006	2.7331	4.1103	6.3416	7.2859	9.3084	9.6356	9.3062	8.3447	6.8105	4.8178	2.4899		2.4978	4.8178	6.8163	8.3447
H33	5.3696	6.2129	5.9188	4.6580	3.4539	3.9366	6.2090	7.6209	7.1376	4.9280	2.1813	3.4484	7.6097	8.2056	8.5785	8.3754	7.2859	6.3416	4.1103	2.7331	1.1006	2.1574	4.6602	5.8810	8.3447	9.3062	9.6356	9.3084	8.3447	6.8163	4.8178	2.4978		2.4899	4.8178	6.8105
H34	4.6580	5.9188	6.2129	5.3696	3.9366	3.4539	4.9280	7.1376	7.6209	6.2090	3.4484	2.1813	6.3416	7.2859	8.3754	8.5785	8.2056	7.6097	5.8810	4.6602	2.1574	1.1006	2.7331	4.1103	6.8163	8.3447	9.3084	9.6356	9.3062	8.3447	6.8105	4.8178	2.4899		2.4978	4.8178
H35	3.9366	5.3696	6.2129	5.9188	4.6580	3.4539	3.4484	6.2090	7.6209	7.1376	4.9280	2.1813	4.6602	5.8810	7.6097	8.2056	8.5785	8.3754	7.2859	6.3416	4.1103	2.7331	1.1006	2.1574	4.8178	6.8105	8.3447	9.3062	9.6356	9.3084	8.3447	6.8163	4.8178	2.4978		2.4899
H36	3.4539	4.6580	5.9188	6.2129	5.3696	3.9366	2.1813	4.9280	7.1376	7.6209	6.2090	3.4483	2.7331	4.1103	6.3416	7.2859	8.3754	8.5785	8.2056	7.6097	5.8810	4.6602	2.1574	1.1006	2.4978	4.8178	6.8163	8.3447	9.3084	9.6356	9.3062	8.3447	6.8105	4.8178	2.4899

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	118.767		C1	C7	C24	118.767
C2	C1	C6	120.000		C2	C1	C7	120.000
C2	C3	C4	120.000		C2	C3	C9	120.000
C2	C8	C14	118.767		C2	C8	C15	118.767
C3	C2	C8	120.000		C3	C4	C5	120.000
C3	C4	C10	120.000		C3	C9	C16	118.767
C3	C9	C17	118.767		C4	C3	C9	120.000
C4	C5	C6	120.000		C4	C5	C11	120.000
C4	C10	C18	118.767		C4	C10	C19	118.767
C5	C4	C10	120.000		C5	C6	C12	120.000
C5	C11	C20	118.767		C5	C11	C21	118.767
C6	C1	C7	120.000		C6	C5	C11	120.000
C6	C12	C22	118.767		C6	C12	C23	118.767
C7	C13	C14	121.233		C7	C13	H25	118.568
C7	C24	C23	121.233		C7	C24	H36	118.568
C8	C14	C13	121.233		C8	C14	H26	118.568
C8	C15	C16	121.233		C8	C15	H27	118.568
C9	C16	C15	121.233		C9	C16	H28	118.568
C9	C17	C18	121.233		C9	C17	H29	118.568
C10	C18	C17	121.233		C10	C18	H30	118.568
C10	C19	C20	121.233		C10	C19	H31	118.568
C11	C20	C19	121.233		C11	C20	H32	118.568
C11	C21	C22	121.233		C11	C21	H33	118.568
C12	C22	C21	121.233		C12	C22	H34	118.568
C12	C23	C24	121.233		C12	C23	H35	118.568
C13	C7	C24	122.466		C13	C14	H26	120.199
C14	C8	C15	122.466		C14	C13	H25	120.199
C15	C16	H28	120.199		C16	C9	C17	122.466
C16	C15	H27	120.199		C17	C18	H30	120.199
C18	C10	C19	122.466		C18	C17	H29	120.199
C19	C20	H32	120.199		C20	C11	C21	122.466
C20	C19	H31	120.199		C21	C22	H34	120.199
C22	C12	C23	122.466		C22	C21	H33	120.199
C23	C24	H36	120.199		C24	C23	H35	120.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.076
2	C	0.076
3	C	0.076
4	C	0.076
5	C	0.076
6	C	0.076
7	C	-0.014
8	C	-0.014
9	C	-0.014
10	C	-0.014
11	C	-0.014
12	C	-0.014
13	C	0.009
14	C	0.009
15	C	0.009
16	C	0.009
17	C	0.009
18	C	0.009
19	C	0.009
20	C	0.009
21	C	0.009
22	C	0.009
23	C	0.009
24	C	0.009
25	H	-0.040
26	H	-0.040
27	H	-0.040
28	H	-0.040
29	H	-0.040
30	H	-0.040
31	H	-0.040
32	H	-0.040
33	H	-0.040
34	H	-0.040
35	H	-0.040
36	H	-0.040

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -117.528 0.000 0.000 y 0.000 -117.528 0.000 z 0.000 0.000 -143.468

Traceless   x y z x 12.970 0.000 0.000 y 0.000 12.970 0.000 z 0.000 0.000 -25.940

Polar 3z2-r2 -51.881 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	58.278	0.000	0.000
y	0.000	58.277	0.000
z	0.000	0.000	11.717

<r²> (average value of r²) Ų

<r2>	1748.370
(<r2>)1/2	41.814