Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
K |
0.431 |
|
|
|
| 2 |
H |
-0.431 |
|
|
|
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 |
7.455 |
7.455 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.162 |
0.000 |
0.000 |
| y |
0.000 |
-16.162 |
0.000 |
| z |
0.000 |
0.000 |
-28.996 |
|
| Traceless |
| | x | y | z |
| x |
6.417 |
0.000 |
0.000 |
| y |
0.000 |
6.417 |
0.000 |
| z |
0.000 |
0.000 |
-12.834 |
|
| Polar |
| 3z2-r2 | -25.668 |
| 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 |
8.986 |
0.000 |
0.000 |
| y |
0.000 |
8.986 |
0.000 |
| z |
0.000 |
0.000 |
14.456 |
<r2> (average value of r
2) Å
2
| <r2> |
17.806 |
| (<r2>)1/2 |
4.220 |