Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.227 |
|
|
|
2 |
O |
-0.123 |
|
|
|
3 |
F |
-0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.591 |
-0.665 |
0.000 |
0.890 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.461 |
0.665 |
0.000 |
y |
0.665 |
-20.961 |
0.000 |
z |
0.000 |
0.000 |
-22.597 |
|
Traceless |
| x | y | z |
x |
0.318 |
0.665 |
0.000 |
y |
0.665 |
1.068 |
0.000 |
z |
0.000 |
0.000 |
-1.386 |
|
Polar |
3z2-r2 | -2.773 |
x2-y2 | -0.500 |
xy | 0.665 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.433 |
1.186 |
0.000 |
y |
1.186 |
3.067 |
0.000 |
z |
0.000 |
0.000 |
1.378 |
<r2> (average value of r
2) Å
2
<r2> |
59.464 |
(<r2>)1/2 |
7.711 |