Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.299 |
|
|
|
2 |
O |
-0.141 |
|
|
|
3 |
F |
-0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.735 |
-0.908 |
0.000 |
1.168 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.959 |
0.796 |
0.000 |
y |
0.796 |
-21.219 |
0.000 |
z |
0.000 |
0.000 |
-22.624 |
|
Traceless |
| x | y | z |
x |
-0.038 |
0.796 |
0.000 |
y |
0.796 |
1.073 |
0.000 |
z |
0.000 |
0.000 |
-1.035 |
|
Polar |
3z2-r2 | -2.071 |
x2-y2 | -0.740 |
xy | 0.796 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.110 |
0.951 |
0.000 |
y |
0.951 |
2.770 |
0.000 |
z |
0.000 |
0.000 |
1.331 |
<r2> (average value of r
2) Å
2
<r2> |
55.403 |
(<r2>)1/2 |
7.443 |