Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.033 |
|
|
|
2 |
Cl |
0.167 |
|
|
|
3 |
O |
-0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.685 |
0.450 |
0.000 |
0.820 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.475 |
0.439 |
0.000 |
y |
0.439 |
-19.317 |
0.000 |
z |
0.000 |
0.000 |
-20.135 |
|
Traceless |
| x | y | z |
x |
-0.750 |
0.439 |
0.000 |
y |
0.439 |
0.988 |
0.000 |
z |
0.000 |
0.000 |
-0.238 |
|
Polar |
3z2-r2 | -0.477 |
x2-y2 | -1.159 |
xy | 0.439 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.283 |
0.243 |
0.000 |
y |
0.243 |
1.263 |
0.000 |
z |
0.000 |
0.000 |
0.078 |
<r2> (average value of r
2) Å
2
<r2> |
57.046 |
(<r2>)1/2 |
7.553 |