Jump to
S2C1
Energy calculated at B3PW91/6-31G(2df,p)
| hartrees |
Energy at 0K | -2474.658025 |
Energy at 298.15K | |
HF Energy | -2474.658025 |
Nuclear repulsion energy | 88.223791 |
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 B3PW91/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.311 |
O2 |
0.000 |
0.000 |
-1.321 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.353 |
|
|
|
2 |
O |
-0.353 |
|
|
|
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 |
1.795 |
1.795 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.418 |
0.000 |
0.000 |
y |
0.000 |
-22.418 |
0.000 |
z |
0.000 |
0.000 |
-23.939 |
|
Traceless |
| x | y | z |
x |
0.761 |
0.000 |
0.000 |
y |
0.000 |
0.761 |
0.000 |
z |
0.000 |
0.000 |
-1.522 |
|
Polar |
3z2-r2 | -3.043 |
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 |
3.103 |
0.000 |
0.000 |
y |
0.000 |
3.103 |
0.000 |
z |
0.000 |
0.000 |
4.709 |
<r2> (average value of r
2) Å
2
<r2> |
31.557 |
(<r2>)1/2 |
5.618 |
Jump to
S1C1
Energy calculated at B3PW91/6-31G(2df,p)
| hartrees |
Energy at 0K | -2474.612590 |
Energy at 298.15K | -2474.610127 |
Nuclear repulsion energy | 88.141158 |
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 B3PW91/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.311 |
O2 |
0.000 |
0.000 |
-1.322 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.359 |
|
|
|
2 |
O |
-0.359 |
|
|
|
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 |
1.770 |
1.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.747 |
0.000 |
0.000 |
y |
0.000 |
-20.241 |
0.000 |
z |
0.000 |
0.000 |
-24.042 |
|
Traceless |
| x | y | z |
x |
-2.606 |
0.000 |
0.000 |
y |
0.000 |
4.154 |
0.000 |
z |
0.000 |
0.000 |
-1.548 |
|
Polar |
3z2-r2 | -3.095 |
x2-y2 | -4.506 |
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 |
3.328 |
0.000 |
0.000 |
y |
0.000 |
2.914 |
0.000 |
z |
0.000 |
0.000 |
4.515 |
<r2> (average value of r
2) Å
2
<r2> |
31.642 |
(<r2>)1/2 |
5.625 |