Jump to
S2C1
Energy calculated at HF/CEP-121G
| hartrees |
Energy at 0K | -21.123140 |
Energy at 298.15K | -21.121888 |
HF Energy | -21.123140 |
Nuclear repulsion energy | 11.135607 |
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/CEP-121G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.684 |
O2 |
0.000 |
0.000 |
0.456 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.140 |
|
|
|
2 |
O |
-0.140 |
|
|
|
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 |
-0.462 |
0.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.120 |
0.000 |
0.000 |
y |
0.000 |
-10.120 |
0.000 |
z |
0.000 |
0.000 |
-13.080 |
|
Traceless |
| x | y | z |
x |
1.480 |
0.000 |
0.000 |
y |
0.000 |
1.480 |
0.000 |
z |
0.000 |
0.000 |
-2.960 |
|
Polar |
3z2-r2 | -5.921 |
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 |
1.208 |
0.000 |
0.000 |
y |
0.000 |
1.208 |
0.000 |
z |
0.000 |
0.000 |
2.039 |
<r2> (average value of r
2) Å
2
<r2> |
10.059 |
(<r2>)1/2 |
3.172 |
Jump to
S1C1
Energy calculated at HF/CEP-121G
| hartrees |
Energy at 0K | -20.961810 |
Energy at 298.15K | -20.960546 |
HF Energy | -20.961810 |
Nuclear repulsion energy | 10.051560 |
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/CEP-121G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.722 |
O2 |
0.000 |
0.000 |
0.542 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.173 |
|
|
|
2 |
O |
-0.173 |
|
|
|
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 |
-2.107 |
2.107 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.356 |
0.000 |
0.000 |
y |
0.000 |
-10.113 |
0.000 |
z |
0.000 |
0.000 |
-10.465 |
|
Traceless |
| x | y | z |
x |
-1.067 |
0.000 |
0.000 |
y |
0.000 |
0.797 |
0.000 |
z |
0.000 |
0.000 |
0.270 |
|
Polar |
3z2-r2 | 0.540 |
x2-y2 | -1.243 |
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 |
0.867 |
0.000 |
0.000 |
y |
0.000 |
0.848 |
0.000 |
z |
0.000 |
0.000 |
2.256 |
<r2> (average value of r
2) Å
2
<r2> |
10.493 |
(<r2>)1/2 |
3.239 |