Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
1.060 |
|
|
|
| 2 |
O |
-0.530 |
|
|
|
| 3 |
O |
-0.530 |
|
|
|
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 |
2.923 |
2.923 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.073 |
0.000 |
0.000 |
| y |
0.000 |
-35.008 |
0.000 |
| z |
0.000 |
0.000 |
-29.036 |
|
| Traceless |
| | x | y | z |
| x |
5.949 |
0.000 |
0.000 |
| y |
0.000 |
-7.453 |
0.000 |
| z |
0.000 |
0.000 |
1.504 |
|
| Polar |
| 3z2-r2 | 3.009 |
| x2-y2 | 8.935 |
| 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 |
1.787 |
0.000 |
0.000 |
| y |
0.000 |
5.895 |
0.000 |
| z |
0.000 |
0.000 |
2.911 |
<r2> (average value of r
2) Å
2
| <r2> |
61.565 |
| (<r2>)1/2 |
7.846 |