Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.517 |
|
|
|
| 2 |
H |
0.517 |
|
|
|
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 |
-1.972 |
1.972 |
| CHELPG |
0.000 |
0.000 |
-1.995 |
1.995 |
| AIM |
0.000 |
0.000 |
0.409 |
0.409 |
| ESP |
0.000 |
0.000 |
-1.998 |
1.998 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-5.394 |
0.000 |
0.000 |
| y |
0.000 |
-5.394 |
0.000 |
| z |
0.000 |
0.000 |
-3.356 |
|
| Traceless |
| | x | y | z |
| x |
-1.019 |
0.000 |
0.000 |
| y |
0.000 |
-1.019 |
0.000 |
| z |
0.000 |
0.000 |
2.039 |
|
| Polar |
| 3z2-r2 | 4.077 |
| 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 |
0.284 |
0.000 |
0.000 |
| y |
0.000 |
0.284 |
0.000 |
| z |
0.000 |
0.000 |
0.616 |
<r2> (average value of r
2) Å
2
| <r2> |
3.691 |
| (<r2>)1/2 |
1.921 |