Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.383 |
|
|
|
2 |
F |
-0.289 |
|
|
|
3 |
Cl |
-0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.928 |
0.686 |
0.000 |
1.154 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.393 |
-0.136 |
0.000 |
y |
-0.136 |
-27.397 |
0.000 |
z |
0.000 |
0.000 |
-30.776 |
|
Traceless |
| x | y | z |
x |
-1.306 |
-0.136 |
0.000 |
y |
-0.136 |
3.187 |
0.000 |
z |
0.000 |
0.000 |
-1.881 |
|
Polar |
3z2-r2 | -3.761 |
x2-y2 | -2.996 |
xy | -0.136 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.959 |
1.294 |
0.000 |
y |
1.294 |
4.884 |
0.000 |
z |
0.000 |
0.000 |
2.016 |
<r2> (average value of r
2) Å
2
<r2> |
83.572 |
(<r2>)1/2 |
9.142 |