Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.857 |
|
|
|
2 |
N |
-0.399 |
|
|
|
3 |
F |
-0.458 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.109 |
1.840 |
0.000 |
2.148 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.117 |
-0.852 |
0.000 |
y |
-0.852 |
-22.722 |
0.000 |
z |
0.000 |
0.000 |
-21.056 |
|
Traceless |
| x | y | z |
x |
-5.227 |
-0.852 |
0.000 |
y |
-0.852 |
1.364 |
0.000 |
z |
0.000 |
0.000 |
3.863 |
|
Polar |
3z2-r2 | 7.727 |
x2-y2 | -4.394 |
xy | -0.852 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.260 |
-0.020 |
0.000 |
y |
-0.020 |
2.341 |
0.000 |
z |
0.000 |
0.000 |
1.985 |
<r2> (average value of r
2) Å
2
<r2> |
46.560 |
(<r2>)1/2 |
6.824 |