Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.232 |
|
|
|
2 |
O |
-0.411 |
|
|
|
3 |
O |
-0.411 |
|
|
|
4 |
O |
-0.411 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.907 |
0.000 |
0.000 |
y |
0.000 |
-38.907 |
0.000 |
z |
0.000 |
0.000 |
-30.224 |
|
Traceless |
| x | y | z |
x |
-4.342 |
0.000 |
0.000 |
y |
0.000 |
-4.342 |
0.000 |
z |
0.000 |
0.000 |
8.683 |
|
Polar |
3z2-r2 | 17.366 |
x2-y2 | 0.000 |
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 |
5.377 |
0.000 |
0.000 |
y |
0.000 |
5.378 |
0.000 |
z |
0.000 |
0.000 |
2.592 |
<r2> (average value of r
2) Å
2
<r2> |
83.015 |
(<r2>)1/2 |
9.111 |