Jump to
S2C1
Energy calculated at HF/LANL2DZ
| hartrees |
Energy at 0K | -149.589466 |
Energy at 298.15K | -149.589464 |
HF Energy | -149.589466 |
Nuclear repulsion energy | 28.051325 |
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/LANL2DZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.604 |
O2 |
0.000 |
0.000 |
-0.604 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ
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 |
-9.968 |
0.000 |
0.000 |
y |
0.000 |
-9.968 |
0.000 |
z |
0.000 |
0.000 |
-11.196 |
|
Traceless |
| x | y | z |
x |
0.614 |
0.000 |
0.000 |
y |
0.000 |
0.614 |
0.000 |
z |
0.000 |
0.000 |
-1.227 |
|
Polar |
3z2-r2 | -2.455 |
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 |
0.373 |
0.000 |
0.000 |
y |
0.000 |
0.373 |
0.000 |
z |
0.000 |
0.000 |
2.614 |
<r2> (average value of r
2) Å
2
<r2> |
12.312 |
(<r2>)1/2 |
3.509 |
Jump to
S1C1
Energy calculated at HF/LANL2DZ
| hartrees |
Energy at 0K | -149.504732 |
Energy at 298.15K | -149.504730 |
HF Energy | -149.504732 |
Nuclear repulsion energy | 28.121755 |
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/LANL2DZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.602 |
O2 |
0.000 |
0.000 |
-0.602 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ
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 |
-9.225 |
0.000 |
0.000 |
y |
0.000 |
-10.773 |
0.000 |
z |
0.000 |
0.000 |
-11.277 |
|
Traceless |
| x | y | z |
x |
1.800 |
0.000 |
0.000 |
y |
0.000 |
-0.521 |
0.000 |
z |
0.000 |
0.000 |
-1.278 |
|
Polar |
3z2-r2 | -2.557 |
x2-y2 | 1.547 |
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 |
0.428 |
0.000 |
0.000 |
y |
0.000 |
0.224 |
0.000 |
z |
0.000 |
0.000 |
2.049 |
<r2> (average value of r
2) Å
2
<r2> |
12.313 |
(<r2>)1/2 |
3.509 |