Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.052 |
|
|
|
2 |
O |
0.188 |
|
|
|
3 |
F |
-0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.306 |
1.237 |
0.000 |
1.798 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.702 |
-0.453 |
0.000 |
y |
-0.453 |
-14.715 |
0.000 |
z |
0.000 |
0.000 |
-14.538 |
|
Traceless |
| x | y | z |
x |
-1.075 |
-0.453 |
0.000 |
y |
-0.453 |
0.405 |
0.000 |
z |
0.000 |
0.000 |
0.671 |
|
Polar |
3z2-r2 | 1.341 |
x2-y2 | -0.987 |
xy | -0.453 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.449 |
0.943 |
0.000 |
y |
0.943 |
1.926 |
0.000 |
z |
0.000 |
0.000 |
0.898 |
<r2> (average value of r
2) Å
2
<r2> |
37.092 |
(<r2>)1/2 |
6.090 |