Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.071 |
|
|
|
2 |
Br |
-0.146 |
|
|
|
3 |
O |
0.075 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.034 |
-1.851 |
0.000 |
1.851 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.730 |
-0.341 |
0.000 |
y |
-0.341 |
-26.104 |
0.000 |
z |
0.000 |
0.000 |
-28.384 |
|
Traceless |
| x | y | z |
x |
-2.486 |
-0.341 |
0.000 |
y |
-0.341 |
2.954 |
0.000 |
z |
0.000 |
0.000 |
-0.467 |
|
Polar |
3z2-r2 | -0.934 |
x2-y2 | -3.627 |
xy | -0.341 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.458 |
-0.049 |
0.000 |
y |
-0.049 |
9.128 |
0.000 |
z |
0.000 |
0.000 |
2.961 |
<r2> (average value of r
2) Å
2
<r2> |
87.797 |
(<r2>)1/2 |
9.370 |