Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.584 |
|
|
|
2 |
O |
-0.243 |
|
|
|
3 |
Cl |
-0.340 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.337 |
3.027 |
0.000 |
3.046 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.896 |
-1.724 |
0.000 |
y |
-1.724 |
-27.749 |
0.000 |
z |
0.000 |
0.000 |
-25.180 |
|
Traceless |
| x | y | z |
x |
-3.432 |
-1.724 |
0.000 |
y |
-1.724 |
-0.211 |
0.000 |
z |
0.000 |
0.000 |
3.643 |
|
Polar |
3z2-r2 | 7.286 |
x2-y2 | -2.147 |
xy | -1.724 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.669 |
1.487 |
0.000 |
y |
1.487 |
3.739 |
0.000 |
z |
0.000 |
0.000 |
0.924 |
<r2> (average value of r
2) Å
2
<r2> |
87.763 |
(<r2>)1/2 |
9.368 |