Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.031 |
|
|
|
2 |
Br |
-0.020 |
|
|
|
3 |
O |
-0.011 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.269 |
-0.608 |
0.000 |
0.665 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.823 |
-0.100 |
0.000 |
y |
-0.100 |
-25.346 |
0.000 |
z |
0.000 |
0.000 |
-24.859 |
|
Traceless |
| x | y | z |
x |
-1.721 |
-0.100 |
0.000 |
y |
-0.100 |
0.495 |
0.000 |
z |
0.000 |
0.000 |
1.226 |
|
Polar |
3z2-r2 | 2.452 |
x2-y2 | -1.478 |
xy | -0.100 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.764 |
0.060 |
0.000 |
y |
0.060 |
4.694 |
0.000 |
z |
0.000 |
0.000 |
0.507 |
<r2> (average value of r
2) Å
2
<r2> |
81.899 |
(<r2>)1/2 |
9.050 |