Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.034 |
|
|
|
2 |
O |
-0.313 |
|
|
|
3 |
H |
0.346 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.724 |
-1.525 |
0.000 |
2.301 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.503 |
1.611 |
0.000 |
y |
1.611 |
-11.586 |
0.000 |
z |
0.000 |
0.000 |
-11.515 |
|
Traceless |
| x | y | z |
x |
2.048 |
1.611 |
0.000 |
y |
1.611 |
-1.077 |
0.000 |
z |
0.000 |
0.000 |
-0.971 |
|
Polar |
3z2-r2 | -1.941 |
x2-y2 | 2.083 |
xy | 1.611 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.341 |
0.296 |
0.000 |
y |
0.296 |
2.260 |
0.000 |
z |
0.000 |
0.000 |
0.888 |
<r2> (average value of r
2) Å
2
<r2> |
15.071 |
(<r2>)1/2 |
3.882 |