Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.148 |
|
|
|
2 |
F |
-0.148 |
|
|
|
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 |
0.048 |
0.048 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.503 |
0.000 |
0.000 |
y |
0.000 |
-10.533 |
0.000 |
z |
0.000 |
0.000 |
-9.650 |
|
Traceless |
| x | y | z |
x |
0.589 |
0.000 |
0.000 |
y |
0.000 |
-0.957 |
0.000 |
z |
0.000 |
0.000 |
0.367 |
|
Polar |
3z2-r2 | 0.735 |
x2-y2 | 1.031 |
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 |
0.958 |
0.000 |
0.000 |
y |
0.000 |
1.004 |
0.000 |
z |
0.000 |
0.000 |
1.941 |
<r2> (average value of r
2) Å
2
<r2> |
13.802 |
(<r2>)1/2 |
3.715 |