Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.311 |
|
|
|
2 |
F |
-0.408 |
|
|
|
3 |
Cl |
0.098 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.874 |
0.497 |
0.000 |
1.006 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.771 |
0.097 |
0.000 |
y |
0.097 |
-27.626 |
0.000 |
z |
0.000 |
0.000 |
-31.340 |
|
Traceless |
| x | y | z |
x |
-1.288 |
0.097 |
0.000 |
y |
0.097 |
3.429 |
0.000 |
z |
0.000 |
0.000 |
-2.141 |
|
Polar |
3z2-r2 | -4.283 |
x2-y2 | -3.145 |
xy | 0.097 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.767 |
1.114 |
0.000 |
y |
1.114 |
6.535 |
0.000 |
z |
0.000 |
0.000 |
4.436 |
<r2> (average value of r
2) Å
2
<r2> |
83.595 |
(<r2>)1/2 |
9.143 |