Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Zn |
0.285 |
|
|
|
2 |
C |
0.341 |
|
|
|
3 |
N |
-0.627 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
4.477 |
4.477 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.441 |
0.000 |
0.000 |
y |
0.000 |
-24.441 |
0.000 |
z |
0.000 |
0.000 |
-36.573 |
|
Traceless |
| x | y | z |
x |
6.066 |
0.000 |
0.000 |
y |
0.000 |
6.066 |
0.000 |
z |
0.000 |
0.000 |
-12.131 |
|
Polar |
3z2-r2 | -24.263 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.029 |
0.000 |
0.000 |
y |
0.000 |
6.029 |
0.000 |
z |
0.000 |
0.000 |
8.745 |
<r2> (average value of r
2) Å
2
<r2> |
82.886 |
(<r2>)1/2 |
9.104 |