Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.095 |
|
|
|
2 |
O |
0.029 |
|
|
|
3 |
O |
0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.623 |
1.252 |
0.000 |
1.398 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.346 |
0.427 |
0.000 |
y |
0.427 |
-20.425 |
0.000 |
z |
0.000 |
0.000 |
-22.248 |
|
Traceless |
| x | y | z |
x |
-1.009 |
0.427 |
0.000 |
y |
0.427 |
1.872 |
0.000 |
z |
0.000 |
0.000 |
-0.863 |
|
Polar |
3z2-r2 | -1.726 |
x2-y2 | -1.921 |
xy | 0.427 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.372 |
2.323 |
0.000 |
y |
2.323 |
5.825 |
0.000 |
z |
0.000 |
0.000 |
1.214 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |