Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.189 |
|
|
|
2 |
O |
-0.089 |
|
|
|
3 |
F |
-0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.000 |
-0.877 |
0.000 |
1.331 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.522 |
0.573 |
0.000 |
y |
0.573 |
-21.635 |
0.000 |
z |
0.000 |
0.000 |
-23.162 |
|
Traceless |
| x | y | z |
x |
-0.124 |
0.573 |
0.000 |
y |
0.573 |
1.207 |
0.000 |
z |
0.000 |
0.000 |
-1.083 |
|
Polar |
3z2-r2 | -2.167 |
x2-y2 | -0.888 |
xy | 0.573 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.021 |
1.108 |
0.000 |
y |
1.108 |
3.503 |
0.000 |
z |
0.000 |
0.000 |
2.018 |
<r2> (average value of r
2) Å
2
<r2> |
59.101 |
(<r2>)1/2 |
7.688 |