Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.702 |
|
|
|
2 |
O |
-0.104 |
|
|
|
3 |
F |
-0.114 |
|
|
|
4 |
F |
-0.159 |
|
|
|
5 |
F |
-0.163 |
|
|
|
6 |
F |
-0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.358 |
0.195 |
0.000 |
0.407 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.854 |
0.087 |
0.000 |
y |
0.087 |
-30.426 |
0.000 |
z |
0.000 |
0.000 |
-30.504 |
|
Traceless |
| x | y | z |
x |
-0.389 |
0.087 |
0.000 |
y |
0.087 |
0.252 |
0.000 |
z |
0.000 |
0.000 |
0.136 |
|
Polar |
3z2-r2 | 0.272 |
x2-y2 | -0.427 |
xy | 0.087 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.745 |
0.552 |
0.000 |
y |
0.552 |
3.033 |
0.000 |
z |
0.000 |
0.000 |
2.141 |
<r2> (average value of r
2) Å
2
<r2> |
118.425 |
(<r2>)1/2 |
10.882 |