Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.427 |
|
|
|
2 |
O |
-0.703 |
|
|
|
3 |
Br |
0.275 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.206 |
-0.570 |
0.000 |
2.279 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.818 |
-4.137 |
0.000 |
y |
-4.137 |
-19.371 |
0.000 |
z |
0.000 |
0.000 |
-21.977 |
|
Traceless |
| x | y | z |
x |
0.856 |
-4.137 |
0.000 |
y |
-4.137 |
1.526 |
0.000 |
z |
0.000 |
0.000 |
-2.383 |
|
Polar |
3z2-r2 | -4.765 |
x2-y2 | -0.447 |
xy | -4.137 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.802 |
-0.311 |
0.000 |
y |
-0.311 |
4.841 |
0.000 |
z |
0.000 |
0.000 |
0.224 |
<r2> (average value of r
2) Å
2
<r2> |
35.716 |
(<r2>)1/2 |
5.976 |