Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Br |
0.309 |
|
|
|
| 2 |
O |
-0.309 |
|
|
|
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 |
1.847 |
1.847 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.831 |
0.000 |
0.000 |
| y |
0.000 |
-22.348 |
0.000 |
| z |
0.000 |
0.000 |
-23.372 |
|
| Traceless |
| | x | y | z |
| x |
-0.972 |
0.000 |
0.000 |
| y |
0.000 |
1.254 |
0.000 |
| z |
0.000 |
0.000 |
-0.282 |
|
| Polar |
| 3z2-r2 | -0.564 |
| x2-y2 | -1.483 |
| 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 |
1.626 |
0.000 |
0.000 |
| y |
0.000 |
1.663 |
0.000 |
| z |
0.000 |
0.000 |
4.341 |
<r2> (average value of r
2) Å
2
| <r2> |
34.414 |
| (<r2>)1/2 |
5.866 |