Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.588 |
|
|
|
2 |
O |
-0.492 |
|
|
|
3 |
H |
-0.095 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.427 |
-2.332 |
0.000 |
2.371 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.711 |
0.438 |
0.000 |
y |
0.438 |
-21.326 |
0.000 |
z |
0.000 |
0.000 |
-17.124 |
|
Traceless |
| x | y | z |
x |
-0.485 |
0.438 |
0.000 |
y |
0.438 |
-2.909 |
0.000 |
z |
0.000 |
0.000 |
3.394 |
|
Polar |
3z2-r2 | 6.788 |
x2-y2 | 1.616 |
xy | 0.438 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
28.860 |
(<r2>)1/2 |
5.372 |