Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.157 |
|
|
|
2 |
N |
0.157 |
|
|
|
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 |
-0.027 |
0.027 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.672 |
0.000 |
0.000 |
y |
0.000 |
-9.568 |
0.000 |
z |
0.000 |
0.000 |
-11.882 |
|
Traceless |
| x | y | z |
x |
0.053 |
0.000 |
0.000 |
y |
0.000 |
1.709 |
0.000 |
z |
0.000 |
0.000 |
-1.762 |
|
Polar |
3z2-r2 | -3.524 |
x2-y2 | -1.104 |
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 |
0.588 |
0.000 |
0.000 |
y |
0.000 |
0.680 |
0.000 |
z |
0.000 |
0.000 |
1.888 |
<r2> (average value of r
2) Å
2
<r2> |
12.027 |
(<r2>)1/2 |
3.468 |