Jump to
S2C1
Energy calculated at B1B95/cc-pVTZ
| hartrees |
Energy at 0K | -150.337818 |
Energy at 298.15K | -150.337816 |
HF Energy | -150.337818 |
Nuclear repulsion energy | 28.366219 |
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 B1B95/cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.597 |
O2 |
0.000 |
0.000 |
-0.597 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ
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 |
-9.841 |
0.000 |
0.000 |
y |
0.000 |
-9.841 |
0.000 |
z |
0.000 |
0.000 |
-10.369 |
|
Traceless |
| x | y | z |
x |
0.264 |
0.000 |
0.000 |
y |
0.000 |
0.264 |
0.000 |
z |
0.000 |
0.000 |
-0.528 |
|
Polar |
3z2-r2 | -1.056 |
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 |
0.698 |
0.000 |
0.000 |
y |
0.000 |
0.698 |
0.000 |
z |
0.000 |
0.000 |
1.967 |
<r2> (average value of r
2) Å
2
<r2> |
11.958 |
(<r2>)1/2 |
3.458 |
Jump to
S1C1
Energy calculated at B1B95/cc-pVTZ
| hartrees |
Energy at 0K | -150.275707 |
Energy at 298.15K | -150.275704 |
HF Energy | -150.275707 |
Nuclear repulsion energy | 28.370538 |
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 B1B95/cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.597 |
O2 |
0.000 |
0.000 |
-0.597 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ
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 |
-10.777 |
0.000 |
0.000 |
y |
0.000 |
-9.008 |
0.000 |
z |
0.000 |
0.000 |
-10.447 |
|
Traceless |
| x | y | z |
x |
-1.049 |
0.000 |
0.000 |
y |
0.000 |
1.604 |
0.000 |
z |
0.000 |
0.000 |
-0.554 |
|
Polar |
3z2-r2 | -1.109 |
x2-y2 | -1.769 |
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 |
0.643 |
0.000 |
0.000 |
y |
0.000 |
0.719 |
0.000 |
z |
0.000 |
0.000 |
1.785 |
<r2> (average value of r
2) Å
2
<r2> |
11.994 |
(<r2>)1/2 |
3.463 |