Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.329 |
|
|
|
2 |
Cl |
0.813 |
|
|
|
3 |
O |
-0.484 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.901 |
1.850 |
0.000 |
2.058 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.860 |
-0.256 |
0.000 |
y |
-0.256 |
-20.504 |
0.000 |
z |
0.000 |
0.000 |
-21.875 |
|
Traceless |
| x | y | z |
x |
-3.670 |
-0.256 |
0.000 |
y |
-0.256 |
2.863 |
0.000 |
z |
0.000 |
0.000 |
0.807 |
|
Polar |
3z2-r2 | 1.614 |
x2-y2 | -4.355 |
xy | -0.256 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.162 |
0.311 |
0.000 |
y |
0.311 |
2.175 |
0.000 |
z |
0.000 |
0.000 |
1.411 |
<r2> (average value of r
2) Å
2
<r2> |
51.849 |
(<r2>)1/2 |
7.201 |