Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.403 |
|
|
|
2 |
Cl |
0.201 |
|
|
|
3 |
Cl |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.661 |
0.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.668 |
0.000 |
0.000 |
y |
0.000 |
-26.572 |
-0.001 |
z |
0.000 |
-0.001 |
-29.767 |
|
Traceless |
| x | y | z |
x |
-2.498 |
0.000 |
0.000 |
y |
0.000 |
3.646 |
-0.001 |
z |
0.000 |
-0.001 |
-1.147 |
|
Polar |
3z2-r2 | -2.294 |
x2-y2 | -4.096 |
xy | 0.000 |
xz | 0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.000 |
0.000 |
0.000 |
y |
0.000 |
7.061 |
-0.005 |
z |
0.000 |
-0.005 |
2.751 |
<r2> (average value of r
2) Å
2
<r2> |
96.276 |
(<r2>)1/2 |
9.812 |