Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.279 |
|
|
|
2 |
N |
-0.028 |
|
|
|
3 |
O |
-0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.634 |
0.967 |
0.000 |
1.899 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.640 |
-1.522 |
0.000 |
y |
-1.522 |
-11.739 |
0.000 |
z |
0.000 |
0.000 |
-10.196 |
|
Traceless |
| x | y | z |
x |
0.327 |
-1.522 |
0.000 |
y |
-1.522 |
-1.321 |
0.000 |
z |
0.000 |
0.000 |
0.994 |
|
Polar |
3z2-r2 | 1.988 |
x2-y2 | 1.099 |
xy | -1.522 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.216 |
-0.489 |
0.000 |
y |
-0.489 |
1.968 |
0.000 |
z |
0.000 |
0.000 |
0.593 |
<r2> (average value of r
2) Å
2
<r2> |
14.613 |
(<r2>)1/2 |
3.823 |