Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.088 |
|
|
|
2 |
N |
-0.204 |
|
|
|
3 |
H |
0.292 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.607 |
-1.386 |
0.000 |
2.122 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.968 |
-1.649 |
0.000 |
y |
-1.649 |
-12.212 |
0.000 |
z |
0.000 |
0.000 |
-11.326 |
|
Traceless |
| x | y | z |
x |
0.801 |
-1.649 |
0.000 |
y |
-1.649 |
-1.065 |
0.000 |
z |
0.000 |
0.000 |
0.264 |
|
Polar |
3z2-r2 | 0.528 |
x2-y2 | 1.244 |
xy | -1.649 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.860 |
-0.304 |
0.000 |
y |
-0.304 |
3.085 |
0.000 |
z |
0.000 |
0.000 |
1.333 |
<r2> (average value of r
2) Å
2
<r2> |
13.910 |
(<r2>)1/2 |
3.730 |