Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.356 |
|
|
|
2 |
O |
-0.449 |
|
|
|
3 |
Br |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.605 |
-0.102 |
0.000 |
1.608 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.083 |
-3.352 |
0.000 |
y |
-3.352 |
-22.121 |
0.000 |
z |
0.000 |
0.000 |
-25.563 |
|
Traceless |
| x | y | z |
x |
0.759 |
-3.352 |
0.000 |
y |
-3.352 |
2.202 |
0.000 |
z |
0.000 |
0.000 |
-2.961 |
|
Polar |
3z2-r2 | -5.923 |
x2-y2 | -0.962 |
xy | -3.352 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.993 |
-0.126 |
0.000 |
y |
-0.126 |
4.797 |
0.000 |
z |
0.000 |
0.000 |
2.883 |
<r2> (average value of r
2) Å
2
<r2> |
41.444 |
(<r2>)1/2 |
6.438 |