Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.289 |
|
|
|
2 |
F |
-0.211 |
|
|
|
3 |
Cl |
-0.078 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.132 |
0.202 |
0.000 |
0.241 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.325 |
-0.015 |
0.000 |
y |
-0.015 |
-24.833 |
0.000 |
z |
0.000 |
0.000 |
-21.578 |
|
Traceless |
| x | y | z |
x |
-2.120 |
-0.015 |
0.000 |
y |
-0.015 |
-1.382 |
0.000 |
z |
0.000 |
0.000 |
3.501 |
|
Polar |
3z2-r2 | 7.003 |
x2-y2 | -0.492 |
xy | -0.015 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.826 |
1.422 |
0.000 |
y |
1.422 |
4.311 |
0.000 |
z |
0.000 |
0.000 |
1.775 |
<r2> (average value of r
2) Å
2
<r2> |
42.317 |
(<r2>)1/2 |
6.505 |