Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.095 |
|
|
|
2 |
O |
0.059 |
|
|
|
3 |
O |
0.037 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.375 |
0.960 |
0.000 |
1.031 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.624 |
0.195 |
0.000 |
y |
0.195 |
-22.104 |
0.000 |
z |
0.000 |
0.000 |
-23.229 |
|
Traceless |
| x | y | z |
x |
-0.957 |
0.195 |
0.000 |
y |
0.195 |
1.322 |
0.000 |
z |
0.000 |
0.000 |
-0.365 |
|
Polar |
3z2-r2 | -0.730 |
x2-y2 | -1.520 |
xy | 0.195 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.456 |
2.491 |
0.000 |
y |
2.491 |
6.410 |
0.000 |
z |
0.000 |
0.000 |
2.277 |
<r2> (average value of r
2) Å
2
<r2> |
66.411 |
(<r2>)1/2 |
8.149 |