Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.899 |
|
|
|
2 |
O |
-0.645 |
|
|
|
3 |
Cl |
-0.255 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.945 |
0.934 |
0.000 |
2.158 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.342 |
-1.962 |
0.000 |
y |
-1.962 |
-30.155 |
0.000 |
z |
0.000 |
0.000 |
-28.457 |
|
Traceless |
| x | y | z |
x |
-6.036 |
-1.962 |
0.000 |
y |
-1.962 |
1.745 |
0.000 |
z |
0.000 |
0.000 |
4.291 |
|
Polar |
3z2-r2 | 8.583 |
x2-y2 | -5.187 |
xy | -1.962 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.649 |
1.067 |
0.000 |
y |
1.067 |
6.950 |
0.000 |
z |
0.000 |
0.000 |
4.475 |
<r2> (average value of r
2) Å
2
<r2> |
80.989 |
(<r2>)1/2 |
8.999 |