Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.049 |
|
|
|
2 |
N |
-0.272 |
|
|
|
3 |
H |
0.321 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.674 |
-1.374 |
0.000 |
2.165 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.528 |
-1.613 |
0.000 |
y |
-1.613 |
-11.842 |
0.000 |
z |
0.000 |
0.000 |
-10.819 |
|
Traceless |
| x | y | z |
x |
0.802 |
-1.613 |
0.000 |
y |
-1.613 |
-1.168 |
0.000 |
z |
0.000 |
0.000 |
0.366 |
|
Polar |
3z2-r2 | 0.732 |
x2-y2 | 1.313 |
xy | -1.613 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.161 |
-0.416 |
0.000 |
y |
-0.416 |
2.435 |
0.000 |
z |
0.000 |
0.000 |
0.676 |
<r2> (average value of r
2) Å
2
<r2> |
13.857 |
(<r2>)1/2 |
3.723 |