Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pV(T+d)Z
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.272 |
|
|
|
| 2 |
S |
0.272 |
|
|
|
| 3 |
F |
-0.272 |
|
|
|
| 4 |
F |
-0.272 |
|
|
|
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 |
-1.629 |
1.629 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.429 |
-2.165 |
0.000 |
| y |
-2.165 |
-37.400 |
0.000 |
| z |
0.000 |
0.000 |
-35.110 |
|
| Traceless |
| | x | y | z |
| x |
1.826 |
-2.165 |
0.000 |
| y |
-2.165 |
-2.631 |
0.000 |
| z |
0.000 |
0.000 |
0.805 |
|
| Polar |
| 3z2-r2 | 1.609 |
| x2-y2 | 2.971 |
| xy | -2.165 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.371 |
-0.734 |
0.000 |
| y |
-0.734 |
8.781 |
0.000 |
| z |
0.000 |
0.000 |
4.495 |
<r2> (average value of r
2) Å
2
| <r2> |
131.044 |
| (<r2>)1/2 |
11.447 |