Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.220 |
|
|
|
2 |
O |
-0.115 |
|
|
|
3 |
F |
-0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.646 |
-0.690 |
0.000 |
0.945 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.507 |
0.663 |
0.000 |
y |
0.663 |
-20.934 |
0.000 |
z |
0.000 |
0.000 |
-22.601 |
|
Traceless |
| x | y | z |
x |
0.261 |
0.663 |
0.000 |
y |
0.663 |
1.120 |
0.000 |
z |
0.000 |
0.000 |
-1.380 |
|
Polar |
3z2-r2 | -2.761 |
x2-y2 | -0.573 |
xy | 0.663 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.535 |
1.250 |
0.000 |
y |
1.250 |
3.149 |
0.000 |
z |
0.000 |
0.000 |
1.368 |
<r2> (average value of r
2) Å
2
<r2> |
60.751 |
(<r2>)1/2 |
7.794 |