Jump to
S2C1
Energy calculated at HF/6-311G**
| hartrees |
Energy at 0K | -75.393686 |
Energy at 298.15K | -75.390660 |
HF Energy | -75.393686 |
Nuclear repulsion energy | 15.310808 |
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 HF/6-311G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.622 |
C2 |
0.000 |
0.000 |
-0.622 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G**
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 |
-12.539 |
0.000 |
0.000 |
y |
0.000 |
-12.539 |
0.000 |
z |
0.000 |
0.000 |
-8.889 |
|
Traceless |
| x | y | z |
x |
-1.825 |
0.000 |
0.000 |
y |
0.000 |
-1.825 |
0.000 |
z |
0.000 |
0.000 |
3.650 |
|
Polar |
3z2-r2 | 7.300 |
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 |
-1.379 |
0.000 |
0.000 |
y |
0.000 |
-1.379 |
0.000 |
z |
0.000 |
0.000 |
6.308 |
<r2> (average value of r
2) Å
2
<r2> |
11.716 |
(<r2>)1/2 |
3.423 |
Jump to
S1C1
Energy calculated at HF/6-311G**
| hartrees |
Energy at 0K | -75.487994 |
Energy at 298.15K | -75.484967 |
HF Energy | -75.487994 |
Nuclear repulsion energy | 14.758507 |
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 HF/6-311G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.645 |
C2 |
0.000 |
0.000 |
-0.645 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G**
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 |
-10.694 |
0.000 |
0.000 |
y |
0.000 |
-12.789 |
0.000 |
z |
0.000 |
0.000 |
-12.330 |
|
Traceless |
| x | y | z |
x |
1.865 |
0.000 |
0.000 |
y |
0.000 |
-1.277 |
0.000 |
z |
0.000 |
0.000 |
-0.589 |
|
Polar |
3z2-r2 | -1.177 |
x2-y2 | 2.095 |
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 |
1.640 |
0.000 |
0.000 |
y |
0.000 |
0.172 |
0.000 |
z |
0.000 |
0.000 |
2.136 |
<r2> (average value of r
2) Å
2
<r2> |
12.455 |
(<r2>)1/2 |
3.529 |