Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.458 |
|
|
|
2 |
O |
-0.245 |
|
|
|
3 |
Cl |
-0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.586 |
0.707 |
0.000 |
1.737 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.225 |
-1.681 |
0.000 |
y |
-1.681 |
-29.808 |
0.000 |
z |
0.000 |
0.000 |
-28.692 |
|
Traceless |
| x | y | z |
x |
-4.975 |
-1.681 |
0.000 |
y |
-1.681 |
1.651 |
0.000 |
z |
0.000 |
0.000 |
3.324 |
|
Polar |
3z2-r2 | 6.648 |
x2-y2 | -4.418 |
xy | -1.681 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.370 |
1.413 |
0.000 |
y |
1.413 |
7.814 |
0.000 |
z |
0.000 |
0.000 |
4.616 |
<r2> (average value of r
2) Å
2
<r2> |
83.657 |
(<r2>)1/2 |
9.146 |