Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.325 |
|
|
|
2 |
Cl |
0.695 |
|
|
|
3 |
O |
-0.370 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.629 |
2.095 |
0.000 |
2.188 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.902 |
-0.493 |
0.000 |
y |
-0.493 |
-20.361 |
0.000 |
z |
0.000 |
0.000 |
-21.680 |
|
Traceless |
| x | y | z |
x |
-3.881 |
-0.493 |
0.000 |
y |
-0.493 |
2.929 |
0.000 |
z |
0.000 |
0.000 |
0.951 |
|
Polar |
3z2-r2 | 1.903 |
x2-y2 | -4.540 |
xy | -0.493 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.739 |
0.380 |
0.000 |
y |
0.380 |
2.497 |
0.000 |
z |
0.000 |
0.000 |
1.626 |
<r2> (average value of r
2) Å
2
<r2> |
42.664 |
(<r2>)1/2 |
6.532 |