Jump to
S2C1
Energy calculated at B3LYP/aug-cc-pVQZ
| hartrees |
Energy at 0K | -75.912566 |
Energy at 298.15K | -75.909540 |
HF Energy | -75.912566 |
Nuclear repulsion energy | 15.290632 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B3LYP/aug-cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.623 |
C2 |
0.000 |
0.000 |
-0.623 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.000 |
|
|
|
2 |
C |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.310 |
0.000 |
0.000 |
y |
0.000 |
-12.310 |
0.000 |
z |
0.000 |
0.000 |
-9.082 |
|
Traceless |
| x | y | z |
x |
-1.614 |
0.000 |
0.000 |
y |
0.000 |
-1.614 |
0.000 |
z |
0.000 |
0.000 |
3.228 |
|
Polar |
3z2-r2 | 6.456 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.248 |
0.000 |
0.000 |
y |
0.000 |
8.248 |
0.000 |
z |
0.000 |
0.000 |
5.031 |
<r2> (average value of r
2) Å
2
<r2> |
11.673 |
(<r2>)1/2 |
3.417 |
Jump to
S1C1
Energy calculated at B3LYP/aug-cc-pVQZ
| hartrees |
Energy at 0K | -75.949178 |
Energy at 298.15K | -75.946150 |
HF Energy | -75.949178 |
Nuclear repulsion energy | 14.651171 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B3LYP/aug-cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.650 |
C2 |
0.000 |
0.000 |
-0.650 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.000 |
|
|
|
2 |
C |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.713 |
0.000 |
0.000 |
y |
0.000 |
-12.637 |
0.000 |
z |
0.000 |
0.000 |
-12.356 |
|
Traceless |
| x | y | z |
x |
1.783 |
0.000 |
0.000 |
y |
0.000 |
-1.103 |
0.000 |
z |
0.000 |
0.000 |
-0.681 |
|
Polar |
3z2-r2 | -1.361 |
x2-y2 | 1.924 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.432 |
0.000 |
0.000 |
y |
0.000 |
5.300 |
0.000 |
z |
0.000 |
0.000 |
6.430 |
<r2> (average value of r
2) Å
2
<r2> |
12.506 |
(<r2>)1/2 |
3.536 |