Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.313 |
|
|
|
2 |
S |
0.313 |
|
|
|
3 |
F |
-0.313 |
|
|
|
4 |
F |
-0.313 |
|
|
|
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 |
-1.395 |
1.395 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.855 |
-2.017 |
0.000 |
y |
-2.017 |
-36.315 |
0.000 |
z |
0.000 |
0.000 |
-35.480 |
|
Traceless |
| x | y | z |
x |
1.043 |
-2.017 |
0.000 |
y |
-2.017 |
-1.148 |
0.000 |
z |
0.000 |
0.000 |
0.105 |
|
Polar |
3z2-r2 | 0.210 |
x2-y2 | 1.460 |
xy | -2.017 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.101 |
-0.703 |
0.000 |
y |
-0.703 |
7.062 |
0.000 |
z |
0.000 |
0.000 |
4.081 |
<r2> (average value of r
2) Å
2
<r2> |
121.118 |
(<r2>)1/2 |
11.005 |