Jump to
S2C1
Energy calculated at LSDA/6-31G*
| hartrees |
Energy at 0K | -2471.469802 |
Energy at 298.15K | -2471.467328 |
Nuclear repulsion energy | 86.690278 |
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 LSDA/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.316 |
O2 |
0.000 |
0.000 |
-1.344 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.339 |
|
|
|
2 |
O |
-0.339 |
|
|
|
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 |
1.880 |
1.880 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.553 |
0.000 |
0.000 |
y |
0.000 |
-22.553 |
0.000 |
z |
0.000 |
0.000 |
-23.583 |
|
Traceless |
| x | y | z |
x |
0.515 |
0.000 |
0.000 |
y |
0.000 |
0.515 |
0.000 |
z |
0.000 |
0.000 |
-1.030 |
|
Polar |
3z2-r2 | -2.060 |
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 |
2.290 |
0.000 |
0.000 |
y |
0.000 |
2.290 |
0.000 |
z |
0.000 |
0.000 |
4.280 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |
Jump to
S1C1
Energy calculated at LSDA/6-31G*
| hartrees |
Energy at 0K | -2471.429254 |
Energy at 298.15K | -2471.426780 |
Nuclear repulsion energy | 86.675420 |
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 LSDA/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.316 |
O2 |
0.000 |
0.000 |
-1.344 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.350 |
|
|
|
2 |
O |
-0.350 |
|
|
|
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 |
1.940 |
1.940 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.859 |
0.000 |
0.000 |
y |
0.000 |
-20.335 |
0.000 |
z |
0.000 |
0.000 |
-23.695 |
|
Traceless |
| x | y | z |
x |
-2.843 |
0.000 |
0.000 |
y |
0.000 |
3.942 |
0.000 |
z |
0.000 |
0.000 |
-1.098 |
|
Polar |
3z2-r2 | -2.197 |
x2-y2 | -4.523 |
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 |
2.409 |
0.000 |
0.000 |
y |
0.000 |
2.170 |
0.000 |
z |
0.000 |
0.000 |
4.084 |
<r2> (average value of r
2) Å
2
<r2> |
32.202 |
(<r2>)1/2 |
5.675 |