Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.641 |
|
|
|
2 |
O |
-0.542 |
|
|
|
3 |
H |
-0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.521 |
-2.572 |
0.000 |
2.624 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.549 |
0.545 |
0.000 |
y |
0.545 |
-21.557 |
0.000 |
z |
0.000 |
0.000 |
-17.043 |
|
Traceless |
| x | y | z |
x |
-0.249 |
0.545 |
0.000 |
y |
0.545 |
-3.261 |
0.000 |
z |
0.000 |
0.000 |
3.510 |
|
Polar |
3z2-r2 | 7.021 |
x2-y2 | 2.008 |
xy | 0.545 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.315 |
0.599 |
0.000 |
y |
0.599 |
4.104 |
0.000 |
z |
0.000 |
0.000 |
2.063 |
<r2> (average value of r
2) Å
2
<r2> |
28.381 |
(<r2>)1/2 |
5.327 |