Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.051 |
|
|
|
2 |
Se |
-0.051 |
|
|
|
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 |
-0.295 |
0.295 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.525 |
0.000 |
0.000 |
y |
0.000 |
-32.574 |
0.000 |
z |
0.000 |
0.000 |
-29.453 |
|
Traceless |
| x | y | z |
x |
1.488 |
0.000 |
0.000 |
y |
0.000 |
-3.085 |
0.000 |
z |
0.000 |
0.000 |
1.597 |
|
Polar |
3z2-r2 | 3.193 |
x2-y2 | 3.049 |
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 |
3.222 |
0.000 |
0.000 |
y |
0.000 |
3.213 |
0.000 |
z |
0.000 |
0.000 |
9.608 |
<r2> (average value of r
2) Å
2
<r2> |
63.327 |
(<r2>)1/2 |
7.958 |