Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.143 |
|
|
|
2 |
H |
0.143 |
|
|
|
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 |
-0.693 |
0.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.302 |
0.000 |
0.000 |
y |
0.000 |
-17.964 |
0.000 |
z |
0.000 |
0.000 |
-17.012 |
|
Traceless |
| x | y | z |
x |
-3.814 |
0.000 |
0.000 |
y |
0.000 |
1.193 |
0.000 |
z |
0.000 |
0.000 |
2.621 |
|
Polar |
3z2-r2 | 5.242 |
x2-y2 | -3.338 |
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 |
2.320 |
0.000 |
0.000 |
y |
0.000 |
2.062 |
0.000 |
z |
0.000 |
0.000 |
3.339 |
<r2> (average value of r
2) Å
2
<r2> |
13.863 |
(<r2>)1/2 |
3.723 |