Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.235 |
|
|
|
2 |
Br |
-0.087 |
|
|
|
3 |
O |
-0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.049 |
-0.996 |
0.000 |
0.997 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.233 |
-0.704 |
0.000 |
y |
-0.704 |
-26.629 |
0.000 |
z |
0.000 |
0.000 |
-27.455 |
|
Traceless |
| x | y | z |
x |
-2.191 |
-0.704 |
0.000 |
y |
-0.704 |
1.715 |
0.000 |
z |
0.000 |
0.000 |
0.476 |
|
Polar |
3z2-r2 | 0.952 |
x2-y2 | -2.604 |
xy | -0.704 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.514 |
0.090 |
0.000 |
y |
0.090 |
7.689 |
0.000 |
z |
0.000 |
0.000 |
1.959 |
<r2> (average value of r
2) Å
2
<r2> |
88.525 |
(<r2>)1/2 |
9.409 |