Jump to
S2C1
Energy calculated at B1B95/6-31G*
| hartrees |
Energy at 0K | -2474.809563 |
Energy at 298.15K | |
HF Energy | -2474.809563 |
Nuclear repulsion energy | 87.293144 |
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 B1B95/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.314 |
O2 |
0.000 |
0.000 |
-1.335 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.384 |
|
|
|
2 |
O |
-0.384 |
|
|
|
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 |
2.027 |
2.027 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.501 |
0.000 |
0.000 |
y |
0.000 |
-22.501 |
0.000 |
z |
0.000 |
0.000 |
-23.737 |
|
Traceless |
| x | y | z |
x |
0.618 |
0.000 |
0.000 |
y |
0.000 |
0.618 |
0.000 |
z |
0.000 |
0.000 |
-1.236 |
|
Polar |
3z2-r2 | -2.473 |
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 |
2.288 |
0.000 |
0.000 |
y |
0.000 |
2.288 |
0.000 |
z |
0.000 |
0.000 |
4.386 |
<r2> (average value of r
2) Å
2
<r2> |
31.919 |
(<r2>)1/2 |
5.650 |
Jump to
S1C1
Energy calculated at B1B95/6-31G*
| hartrees |
Energy at 0K | -2474.765215 |
Energy at 298.15K | -2474.762749 |
Nuclear repulsion energy | 87.299063 |
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 B1B95/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.314 |
O2 |
0.000 |
0.000 |
-1.335 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.396 |
|
|
|
2 |
O |
-0.396 |
|
|
|
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 |
2.090 |
2.090 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.835 |
0.000 |
0.000 |
y |
0.000 |
-20.276 |
0.000 |
z |
0.000 |
0.000 |
-23.860 |
|
Traceless |
| x | y | z |
x |
-2.767 |
0.000 |
0.000 |
y |
0.000 |
4.071 |
0.000 |
z |
0.000 |
0.000 |
-1.305 |
|
Polar |
3z2-r2 | -2.609 |
x2-y2 | -4.559 |
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 |
2.383 |
0.000 |
0.000 |
y |
0.000 |
2.187 |
0.000 |
z |
0.000 |
0.000 |
4.117 |
<r2> (average value of r
2) Å
2
<r2> |
31.965 |
(<r2>)1/2 |
5.654 |