Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.085 |
|
|
|
2 |
O |
-0.218 |
|
|
|
3 |
H |
0.302 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.828 |
-1.438 |
0.000 |
2.326 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.776 |
1.754 |
0.000 |
y |
1.754 |
-12.099 |
0.000 |
z |
0.000 |
0.000 |
-11.840 |
|
Traceless |
| x | y | z |
x |
2.194 |
1.754 |
0.000 |
y |
1.754 |
-1.291 |
0.000 |
z |
0.000 |
0.000 |
-0.903 |
|
Polar |
3z2-r2 | -1.805 |
x2-y2 | 2.323 |
xy | 1.754 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.487 |
0.250 |
0.000 |
y |
0.250 |
2.476 |
0.000 |
z |
0.000 |
0.000 |
1.158 |
<r2> (average value of r
2) Å
2
<r2> |
15.211 |
(<r2>)1/2 |
3.900 |