Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.046 |
|
|
|
2 |
Br |
0.121 |
|
|
|
3 |
Cl |
-0.075 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.138 |
-0.520 |
0.000 |
1.251 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.930 |
-0.308 |
0.000 |
y |
-0.308 |
-32.035 |
0.000 |
z |
0.000 |
0.000 |
-32.810 |
|
Traceless |
| x | y | z |
x |
-0.508 |
-0.308 |
0.000 |
y |
-0.308 |
0.835 |
0.000 |
z |
0.000 |
0.000 |
-0.327 |
|
Polar |
3z2-r2 | -0.654 |
x2-y2 | -0.895 |
xy | -0.308 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.416 |
1.843 |
0.000 |
y |
1.843 |
2.200 |
0.000 |
z |
0.000 |
0.000 |
0.131 |
<r2> (average value of r
2) Å
2
<r2> |
140.106 |
(<r2>)1/2 |
11.837 |