Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.067 |
|
|
|
2 |
O |
0.026 |
|
|
|
3 |
O |
0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.549 |
0.939 |
0.000 |
1.087 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.084 |
0.392 |
0.000 |
y |
0.392 |
-21.551 |
0.000 |
z |
0.000 |
0.000 |
-22.722 |
|
Traceless |
| x | y | z |
x |
-0.947 |
0.392 |
0.000 |
y |
0.392 |
1.352 |
0.000 |
z |
0.000 |
0.000 |
-0.405 |
|
Polar |
3z2-r2 | -0.810 |
x2-y2 | -1.533 |
xy | 0.392 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.243 |
2.407 |
0.000 |
y |
2.407 |
4.672 |
0.000 |
z |
0.000 |
0.000 |
0.665 |
<r2> (average value of r
2) Å
2
<r2> |
69.635 |
(<r2>)1/2 |
8.345 |