Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
0.139 |
|
|
0.066 |
| 2 |
F |
-0.070 |
|
|
-0.033 |
| 3 |
F |
-0.070 |
|
|
-0.033 |
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 |
0.301 |
0.301 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
0.000 |
0.000 |
0.303 |
0.303 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.363 |
0.000 |
0.000 |
| y |
0.000 |
-14.098 |
0.000 |
| z |
0.000 |
0.000 |
-13.657 |
|
| Traceless |
| | x | y | z |
| x |
-0.486 |
0.000 |
0.000 |
| y |
0.000 |
-0.087 |
0.000 |
| z |
0.000 |
0.000 |
0.573 |
|
| Polar |
| 3z2-r2 | 1.146 |
| x2-y2 | -0.266 |
| 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 |
0.135 |
0.000 |
0.000 |
| y |
0.000 |
1.842 |
0.000 |
| z |
0.000 |
0.000 |
1.044 |
<r2> (average value of r
2) Å
2
| <r2> |
37.779 |
| (<r2>)1/2 |
6.146 |