Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pCVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.683 |
|
|
|
| 2 |
F |
-0.341 |
|
|
|
| 3 |
F |
-0.341 |
|
|
|
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 |
0.968 |
0.968 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.564 |
0.000 |
0.000 |
| y |
0.000 |
-22.917 |
0.000 |
| z |
0.000 |
0.000 |
-21.565 |
|
| Traceless |
| | x | y | z |
| x |
-1.322 |
0.000 |
0.000 |
| y |
0.000 |
-0.353 |
0.000 |
| z |
0.000 |
0.000 |
1.675 |
|
| Polar |
| 3z2-r2 | 3.350 |
| x2-y2 | -0.646 |
| 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 |
3.384 |
0.000 |
0.000 |
| y |
0.000 |
4.135 |
0.000 |
| z |
0.000 |
0.000 |
3.666 |
<r2> (average value of r
2) Å
2
| <r2> |
50.975 |
| (<r2>)1/2 |
7.140 |