Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.195 |
|
|
|
2 |
C |
0.444 |
|
|
|
3 |
O |
-0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.052 |
0.577 |
0.000 |
1.200 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.069 |
-0.687 |
0.000 |
y |
-0.687 |
-15.271 |
0.000 |
z |
0.000 |
0.000 |
-14.329 |
|
Traceless |
| x | y | z |
x |
-3.269 |
-0.687 |
0.000 |
y |
-0.687 |
0.928 |
0.000 |
z |
0.000 |
0.000 |
2.341 |
|
Polar |
3z2-r2 | 4.682 |
x2-y2 | -2.799 |
xy | -0.687 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.593 |
0.014 |
0.000 |
y |
0.014 |
1.660 |
0.000 |
z |
0.000 |
0.000 |
1.374 |
<r2> (average value of r
2) Å
2
<r2> |
26.842 |
(<r2>)1/2 |
5.181 |