Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.145 |
|
|
|
2 |
F |
-0.139 |
|
|
|
3 |
Cl |
-0.006 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.690 |
-0.298 |
0.000 |
0.752 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.988 |
1.049 |
0.000 |
y |
1.049 |
-24.015 |
0.000 |
z |
0.000 |
0.000 |
-21.733 |
|
Traceless |
| x | y | z |
x |
-0.114 |
1.049 |
0.000 |
y |
1.049 |
-1.655 |
0.000 |
z |
0.000 |
0.000 |
1.769 |
|
Polar |
3z2-r2 | 3.537 |
x2-y2 | 1.027 |
xy | 1.049 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.044 |
1.296 |
0.000 |
y |
1.296 |
4.276 |
0.000 |
z |
0.000 |
0.000 |
1.942 |
<r2> (average value of r
2) Å
2
<r2> |
56.329 |
(<r2>)1/2 |
7.505 |