Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.469 |
|
|
|
2 |
Li |
0.469 |
|
|
|
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 |
-5.998 |
5.998 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.721 |
0.000 |
0.000 |
y |
0.000 |
-7.721 |
0.000 |
z |
0.000 |
0.000 |
-0.884 |
|
Traceless |
| x | y | z |
x |
-3.418 |
0.000 |
0.000 |
y |
0.000 |
-3.418 |
0.000 |
z |
0.000 |
0.000 |
6.837 |
|
Polar |
3z2-r2 | 13.673 |
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 |
1.344 |
0.000 |
0.000 |
y |
0.000 |
1.344 |
0.000 |
z |
0.000 |
0.000 |
1.069 |
<r2> (average value of r
2) Å
2
<r2> |
8.958 |
(<r2>)1/2 |
2.993 |