Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.527 |
|
|
|
2 |
Na |
0.391 |
|
|
|
3 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.263 |
-5.572 |
0.000 |
5.578 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.869 |
-1.999 |
0.000 |
y |
-1.999 |
-6.236 |
0.000 |
z |
0.000 |
0.000 |
-13.496 |
|
Traceless |
| x | y | z |
x |
-3.003 |
-1.999 |
0.000 |
y |
-1.999 |
6.946 |
0.000 |
z |
0.000 |
0.000 |
-3.944 |
|
Polar |
3z2-r2 | -7.887 |
x2-y2 | -6.633 |
xy | -1.999 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.557 |
1.075 |
0.000 |
y |
1.075 |
4.415 |
0.000 |
z |
0.000 |
0.000 |
4.128 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |