Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.389 |
|
|
|
2 |
F |
-0.326 |
|
|
|
3 |
Cl |
-0.062 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.931 |
0.734 |
0.000 |
1.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.286 |
-0.194 |
0.000 |
y |
-0.194 |
-28.367 |
0.000 |
z |
0.000 |
0.000 |
-31.406 |
|
Traceless |
| x | y | z |
x |
-1.399 |
-0.194 |
0.000 |
y |
-0.194 |
2.978 |
0.000 |
z |
0.000 |
0.000 |
-1.579 |
|
Polar |
3z2-r2 | -3.158 |
x2-y2 | -2.919 |
xy | -0.194 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.503 |
1.168 |
0.000 |
y |
1.168 |
5.391 |
0.000 |
z |
0.000 |
0.000 |
3.177 |
<r2> (average value of r
2) Å
2
<r2> |
82.947 |
(<r2>)1/2 |
9.108 |