Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.344 |
|
|
|
2 |
Br |
0.194 |
|
|
|
3 |
Cl |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.093 |
-1.205 |
0.000 |
1.209 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.555 |
1.638 |
0.000 |
y |
1.638 |
-34.678 |
0.000 |
z |
0.000 |
0.000 |
-36.014 |
|
Traceless |
| x | y | z |
x |
2.791 |
1.638 |
0.000 |
y |
1.638 |
-0.394 |
0.000 |
z |
0.000 |
0.000 |
-2.398 |
|
Polar |
3z2-r2 | -4.795 |
x2-y2 | 2.123 |
xy | 1.638 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.219 |
1.844 |
0.000 |
y |
1.844 |
4.143 |
0.000 |
z |
0.000 |
0.000 |
2.269 |
<r2> (average value of r
2) Å
2
<r2> |
133.144 |
(<r2>)1/2 |
11.539 |