Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.574 |
|
|
|
2 |
O |
-0.413 |
|
|
|
3 |
Cl |
-0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.731 |
1.118 |
0.000 |
2.060 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.821 |
-2.061 |
0.000 |
y |
-2.061 |
-30.486 |
0.000 |
z |
0.000 |
0.000 |
-28.526 |
|
Traceless |
| x | y | z |
x |
-5.315 |
-2.061 |
0.000 |
y |
-2.061 |
1.188 |
0.000 |
z |
0.000 |
0.000 |
4.128 |
|
Polar |
3z2-r2 | 8.255 |
x2-y2 | -4.335 |
xy | -2.061 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.537 |
1.556 |
0.000 |
y |
1.556 |
6.772 |
0.000 |
z |
0.000 |
0.000 |
3.438 |
<r2> (average value of r
2) Å
2
<r2> |
82.595 |
(<r2>)1/2 |
9.088 |