Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.094 |
|
|
|
2 |
Br |
0.094 |
|
|
|
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 |
1.651 |
1.651 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.059 |
0.000 |
0.000 |
y |
0.000 |
-22.990 |
0.000 |
z |
0.000 |
0.000 |
-26.776 |
|
Traceless |
| x | y | z |
x |
-0.176 |
0.000 |
0.000 |
y |
0.000 |
2.928 |
0.000 |
z |
0.000 |
0.000 |
-2.752 |
|
Polar |
3z2-r2 | -5.503 |
x2-y2 | -2.069 |
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 |
2.721 |
0.000 |
0.000 |
y |
0.000 |
2.591 |
0.000 |
z |
0.000 |
0.000 |
6.609 |
<r2> (average value of r
2) Å
2
<r2> |
32.970 |
(<r2>)1/2 |
5.742 |