Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.326 |
|
|
|
2 |
Cl |
0.798 |
|
|
|
3 |
O |
-0.472 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.845 |
1.864 |
0.000 |
2.047 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.944 |
-0.316 |
0.000 |
y |
-0.316 |
-20.567 |
0.000 |
z |
0.000 |
0.000 |
-21.923 |
|
Traceless |
| x | y | z |
x |
-3.699 |
-0.316 |
0.000 |
y |
-0.316 |
2.866 |
0.000 |
z |
0.000 |
0.000 |
0.833 |
|
Polar |
3z2-r2 | 1.665 |
x2-y2 | -4.377 |
xy | -0.316 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.257 |
0.348 |
0.000 |
y |
0.348 |
2.198 |
0.000 |
z |
0.000 |
0.000 |
1.403 |
<r2> (average value of r
2) Å
2
<r2> |
52.616 |
(<r2>)1/2 |
7.254 |