Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.596 |
|
|
|
2 |
Br |
0.325 |
|
|
|
3 |
Cl |
0.271 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.010 |
-0.727 |
0.000 |
0.728 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.415 |
1.658 |
0.000 |
y |
1.658 |
-35.111 |
0.000 |
z |
0.000 |
0.000 |
-37.167 |
|
Traceless |
| x | y | z |
x |
2.724 |
1.658 |
0.000 |
y |
1.658 |
0.180 |
0.000 |
z |
0.000 |
0.000 |
-2.904 |
|
Polar |
3z2-r2 | -5.807 |
x2-y2 | 1.696 |
xy | 1.658 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.995 |
2.321 |
0.000 |
y |
2.321 |
6.851 |
0.000 |
z |
0.000 |
0.000 |
4.965 |
<r2> (average value of r
2) Å
2
<r2> |
137.115 |
(<r2>)1/2 |
11.710 |