Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.293 |
|
|
|
2 |
Br |
0.160 |
|
|
|
3 |
Cl |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.078 |
-0.954 |
0.000 |
0.957 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.359 |
1.941 |
0.000 |
y |
1.941 |
-35.486 |
0.000 |
z |
0.000 |
0.000 |
-37.424 |
|
Traceless |
| x | y | z |
x |
3.096 |
1.941 |
0.000 |
y |
1.941 |
-0.094 |
0.000 |
z |
0.000 |
0.000 |
-3.001 |
|
Polar |
3z2-r2 | -6.003 |
x2-y2 | 2.127 |
xy | 1.941 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.503 |
2.561 |
0.000 |
y |
2.561 |
6.150 |
0.000 |
z |
0.000 |
0.000 |
3.999 |
<r2> (average value of r
2) Å
2
<r2> |
141.693 |
(<r2>)1/2 |
11.903 |