Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.727 |
|
|
-1.137 |
2 |
Na |
0.435 |
|
|
0.695 |
3 |
H |
0.292 |
|
|
0.441 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
4.092 |
4.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
4.168 |
4.168 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.854 |
0.000 |
0.000 |
y |
0.000 |
-13.854 |
0.000 |
z |
0.000 |
0.000 |
-6.331 |
|
Traceless |
| x | y | z |
x |
-3.762 |
0.000 |
0.000 |
y |
0.000 |
-3.762 |
0.000 |
z |
0.000 |
0.000 |
7.523 |
|
Polar |
3z2-r2 | 15.046 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.480 |
0.000 |
-0.001 |
y |
0.000 |
4.482 |
0.002 |
z |
-0.001 |
0.002 |
4.551 |
<r2> (average value of r
2) Å
2
<r2> |
27.385 |
(<r2>)1/2 |
5.233 |