Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.160 |
|
|
|
2 |
Br |
-0.127 |
|
|
|
3 |
O |
-0.033 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.016 |
-1.722 |
0.000 |
1.722 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.055 |
-0.366 |
0.000 |
y |
-0.366 |
-25.649 |
0.000 |
z |
0.000 |
0.000 |
-27.713 |
|
Traceless |
| x | y | z |
x |
-2.374 |
-0.366 |
0.000 |
y |
-0.366 |
2.734 |
0.000 |
z |
0.000 |
0.000 |
-0.361 |
|
Polar |
3z2-r2 | -0.722 |
x2-y2 | -3.405 |
xy | -0.366 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.038 |
-0.010 |
0.000 |
y |
-0.010 |
8.461 |
0.000 |
z |
0.000 |
0.000 |
2.522 |
<r2> (average value of r
2) Å
2
<r2> |
88.073 |
(<r2>)1/2 |
9.385 |