Jump to
S2C1
Energy calculated at HSEh1PBE/STO-3G
| hartrees |
Energy at 0K | -148.170445 |
Energy at 298.15K | -148.170440 |
HF Energy | -148.170445 |
Nuclear repulsion energy | 26.649385 |
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 HSEh1PBE/STO-3G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.635 |
O2 |
0.000 |
0.000 |
-0.635 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.000 |
|
|
|
2 |
O |
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 |
-8.498 |
0.000 |
0.000 |
y |
0.000 |
-8.498 |
0.000 |
z |
0.000 |
0.000 |
-9.422 |
|
Traceless |
| x | y | z |
x |
0.462 |
0.000 |
0.000 |
y |
0.000 |
0.462 |
0.000 |
z |
0.000 |
0.000 |
-0.923 |
|
Polar |
3z2-r2 | -1.847 |
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 |
0.173 |
0.000 |
0.000 |
y |
0.000 |
0.173 |
0.000 |
z |
0.000 |
0.000 |
1.060 |
<r2> (average value of r
2) Å
2
<r2> |
11.960 |
(<r2>)1/2 |
3.458 |
Jump to
S1C1
Energy calculated at HSEh1PBE/STO-3G
| hartrees |
Energy at 0K | -148.099724 |
Energy at 298.15K | -148.099718 |
HF Energy | -148.099724 |
Nuclear repulsion energy | 26.534087 |
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 HSEh1PBE/STO-3G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.638 |
O2 |
0.000 |
0.000 |
-0.638 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.757 |
0.000 |
0.000 |
y |
0.000 |
-9.243 |
0.000 |
z |
0.000 |
0.000 |
-9.404 |
|
Traceless |
| x | y | z |
x |
1.567 |
0.000 |
0.000 |
y |
0.000 |
-0.663 |
0.000 |
z |
0.000 |
0.000 |
-0.904 |
|
Polar |
3z2-r2 | -1.807 |
x2-y2 | 1.486 |
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 |
0.268 |
0.000 |
0.000 |
y |
0.000 |
0.031 |
0.000 |
z |
0.000 |
0.000 |
0.986 |
<r2> (average value of r
2) Å
2
<r2> |
12.014 |
(<r2>)1/2 |
3.466 |