Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.099 |
|
|
|
2 |
F |
-0.073 |
|
|
|
3 |
Cl |
-0.025 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.610 |
-0.338 |
0.000 |
0.698 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.812 |
1.045 |
0.000 |
y |
1.045 |
-24.637 |
0.000 |
z |
0.000 |
0.000 |
-22.344 |
|
Traceless |
| x | y | z |
x |
-0.321 |
1.045 |
0.000 |
y |
1.045 |
-1.559 |
0.000 |
z |
0.000 |
0.000 |
1.880 |
|
Polar |
3z2-r2 | 3.760 |
x2-y2 | 0.825 |
xy | 1.045 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.015 |
1.440 |
0.000 |
y |
1.440 |
4.625 |
0.000 |
z |
0.000 |
0.000 |
1.886 |
<r2> (average value of r
2) Å
2
<r2> |
57.090 |
(<r2>)1/2 |
7.556 |