Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.522 |
|
|
|
2 |
Br |
0.295 |
|
|
|
3 |
Cl |
0.227 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.033 |
-0.712 |
0.000 |
0.713 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.232 |
1.624 |
0.000 |
y |
1.624 |
-34.831 |
0.000 |
z |
0.000 |
0.000 |
-36.625 |
|
Traceless |
| x | y | z |
x |
2.496 |
1.624 |
0.000 |
y |
1.624 |
0.097 |
0.000 |
z |
0.000 |
0.000 |
-2.593 |
|
Polar |
3z2-r2 | -5.187 |
x2-y2 | 1.599 |
xy | 1.624 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.034 |
2.228 |
0.000 |
y |
2.228 |
7.057 |
0.000 |
z |
0.000 |
0.000 |
5.268 |
<r2> (average value of r
2) Å
2
<r2> |
135.331 |
(<r2>)1/2 |
11.633 |