Jump to
S2C1
Energy calculated at B97D3/6-31+G**
| hartrees |
Energy at 0K | -113.247798 |
Energy at 298.15K | -113.246546 |
HF Energy | -113.247798 |
Nuclear repulsion energy | 22.165102 |
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 B97D3/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.655 |
O2 |
0.000 |
0.000 |
0.491 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.103 |
|
|
|
2 |
O |
-0.103 |
|
|
|
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 |
0.083 |
0.083 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.296 |
0.000 |
0.000 |
y |
0.000 |
-10.296 |
0.000 |
z |
0.000 |
0.000 |
-12.421 |
|
Traceless |
| x | y | z |
x |
1.063 |
0.000 |
0.000 |
y |
0.000 |
1.063 |
0.000 |
z |
0.000 |
0.000 |
-2.126 |
|
Polar |
3z2-r2 | -4.251 |
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 |
1.524 |
0.000 |
0.000 |
y |
0.000 |
1.524 |
0.000 |
z |
0.000 |
0.000 |
2.405 |
<r2> (average value of r
2) Å
2
<r2> |
11.376 |
(<r2>)1/2 |
3.373 |
Jump to
S1C1
Energy calculated at B97D3/6-31+G**
| hartrees |
Energy at 0K | -113.039742 |
Energy at 298.15K | -113.038486 |
HF Energy | -113.039742 |
Nuclear repulsion energy | 20.732450 |
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 B97D3/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.700 |
O2 |
0.000 |
0.000 |
0.525 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.158 |
|
|
|
2 |
O |
-0.158 |
|
|
|
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 |
-1.301 |
1.301 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.159 |
0.000 |
0.000 |
y |
0.000 |
-11.945 |
0.000 |
z |
0.000 |
0.000 |
-10.252 |
|
Traceless |
| x | y | z |
x |
0.940 |
0.000 |
0.000 |
y |
0.000 |
-1.740 |
0.000 |
z |
0.000 |
0.000 |
0.800 |
|
Polar |
3z2-r2 | 1.600 |
x2-y2 | 1.786 |
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 |
1.449 |
0.000 |
0.000 |
y |
0.000 |
2.200 |
0.000 |
z |
0.000 |
0.000 |
2.847 |
<r2> (average value of r
2) Å
2
<r2> |
11.883 |
(<r2>)1/2 |
3.447 |