Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.218 |
|
|
|
2 |
Cl |
0.506 |
|
|
|
3 |
O |
-0.287 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.804 |
1.620 |
0.000 |
1.809 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.254 |
-0.200 |
0.000 |
y |
-0.200 |
-20.470 |
0.000 |
z |
0.000 |
0.000 |
-21.817 |
|
Traceless |
| x | y | z |
x |
-3.111 |
-0.200 |
0.000 |
y |
-0.200 |
2.566 |
0.000 |
z |
0.000 |
0.000 |
0.545 |
|
Polar |
3z2-r2 | 1.090 |
x2-y2 | -3.784 |
xy | -0.200 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.212 |
0.275 |
0.000 |
y |
0.275 |
2.593 |
0.000 |
z |
0.000 |
0.000 |
1.890 |
<r2> (average value of r
2) Å
2
<r2> |
50.756 |
(<r2>)1/2 |
7.124 |