Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.492 |
|
|
|
| 2 |
P |
0.492 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.622 |
1.622 |
| CHELPG |
0.000 |
0.000 |
1.740 |
1.740 |
| AIM |
|
|
|
|
| ESP |
0.000 |
0.000 |
2.835 |
2.835 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.945 |
0.000 |
0.000 |
| y |
0.000 |
-18.231 |
0.000 |
| z |
0.000 |
0.000 |
-20.699 |
|
| Traceless |
| | x | y | z |
| x |
2.520 |
0.000 |
0.000 |
| y |
0.000 |
0.591 |
0.000 |
| z |
0.000 |
0.000 |
-3.111 |
|
| Polar |
| 3z2-r2 | -6.222 |
| x2-y2 | 1.285 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.074 |
0.000 |
0.000 |
| y |
0.000 |
1.860 |
0.000 |
| z |
0.000 |
0.000 |
3.167 |
<r2> (average value of r
2) Å
2
| <r2> |
25.964 |
| (<r2>)1/2 |
5.096 |