Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.703 |
|
|
|
2 |
O |
-0.610 |
|
|
|
3 |
H |
-0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.928 |
3.392 |
0.000 |
3.517 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.653 |
-0.934 |
0.000 |
y |
-0.934 |
-20.441 |
0.000 |
z |
0.000 |
0.000 |
-16.202 |
|
Traceless |
| x | y | z |
x |
-0.331 |
-0.934 |
0.000 |
y |
-0.934 |
-3.013 |
0.000 |
z |
0.000 |
0.000 |
3.344 |
|
Polar |
3z2-r2 | 6.689 |
x2-y2 | 1.788 |
xy | -0.934 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.890 |
-0.583 |
0.000 |
y |
-0.583 |
4.318 |
0.000 |
z |
0.000 |
0.000 |
1.995 |
<r2> (average value of r
2) Å
2
<r2> |
21.281 |
(<r2>)1/2 |
4.613 |