Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.197 |
|
|
|
2 |
O |
-0.213 |
|
|
|
3 |
O |
0.017 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.243 |
-0.751 |
0.000 |
0.789 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.391 |
0.764 |
-0.001 |
y |
0.764 |
-22.288 |
0.000 |
z |
-0.001 |
0.000 |
-22.781 |
|
Traceless |
| x | y | z |
x |
-0.856 |
0.764 |
-0.001 |
y |
0.764 |
0.798 |
0.000 |
z |
-0.001 |
0.000 |
0.059 |
|
Polar |
3z2-r2 | 0.117 |
x2-y2 | -1.103 |
xy | 0.764 |
xz | -0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
54.735 |
(<r2>)1/2 |
7.398 |