Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.364 |
|
|
|
2 |
Br |
-0.364 |
|
|
|
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 |
-2.464 |
2.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.327 |
0.000 |
0.000 |
y |
0.000 |
6.327 |
0.000 |
z |
0.000 |
0.000 |
11.354 |
<r2> (average value of r
2) Å
2
<r2> |
114.495 |
(<r2>)1/2 |
10.700 |