Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.165 |
|
|
|
2 |
Cl |
0.165 |
|
|
|
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 |
0.837 |
0.837 |
CHELPG |
|
|
|
|
AIM |
0.000 |
0.000 |
-0.888 |
0.888 |
ESP |
0.000 |
0.000 |
0.763 |
0.763 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.157 |
0.000 |
0.000 |
y |
0.000 |
-17.007 |
0.000 |
z |
0.000 |
0.000 |
-16.981 |
|
Traceless |
| x | y | z |
x |
-1.163 |
0.000 |
0.000 |
y |
0.000 |
0.562 |
0.000 |
z |
0.000 |
0.000 |
0.602 |
|
Polar |
3z2-r2 | 1.203 |
x2-y2 | -1.150 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.526 |
0.000 |
0.000 |
y |
0.000 |
1.578 |
0.000 |
z |
0.000 |
0.000 |
3.244 |
<r2> (average value of r
2) Å
2
<r2> |
24.689 |
(<r2>)1/2 |
4.969 |