Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.257 |
|
|
|
2 |
C |
0.442 |
|
|
|
3 |
O |
-0.185 |
|
|
|
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 |
0.750 |
0.750 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.419 |
0.000 |
0.000 |
y |
0.000 |
-15.731 |
0.000 |
z |
0.000 |
0.000 |
-20.125 |
|
Traceless |
| x | y | z |
x |
3.510 |
0.000 |
0.000 |
y |
0.000 |
1.541 |
0.000 |
z |
0.000 |
0.000 |
-5.050 |
|
Polar |
3z2-r2 | -10.101 |
x2-y2 | 1.313 |
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 |
1.498 |
0.000 |
0.000 |
y |
0.000 |
1.377 |
0.000 |
z |
0.000 |
0.000 |
4.252 |
<r2> (average value of r
2) Å
2
<r2> |
31.872 |
(<r2>)1/2 |
5.646 |