Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.610 |
|
|
|
2 |
O |
-0.496 |
|
|
|
3 |
H |
-0.114 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.377 |
-1.888 |
0.000 |
1.926 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.694 |
0.442 |
0.000 |
y |
0.442 |
-21.109 |
0.000 |
z |
0.000 |
0.000 |
-16.986 |
|
Traceless |
| x | y | z |
x |
-0.647 |
0.442 |
0.000 |
y |
0.442 |
-2.769 |
0.000 |
z |
0.000 |
0.000 |
3.416 |
|
Polar |
3z2-r2 | 6.832 |
x2-y2 | 1.414 |
xy | 0.442 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.099 |
0.666 |
-0.000 |
y |
0.666 |
3.601 |
0.000 |
z |
-0.000 |
0.000 |
1.868 |
<r2> (average value of r
2) Å
2
<r2> |
27.943 |
(<r2>)1/2 |
5.286 |