Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.202 |
|
|
|
2 |
Cl |
0.444 |
|
|
|
3 |
O |
-0.242 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.606 |
1.543 |
0.000 |
1.657 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.115 |
-0.338 |
0.000 |
y |
-0.338 |
-20.525 |
0.000 |
z |
0.000 |
0.000 |
-21.910 |
|
Traceless |
| x | y | z |
x |
-2.897 |
-0.338 |
0.000 |
y |
-0.338 |
2.487 |
0.000 |
z |
0.000 |
0.000 |
0.410 |
|
Polar |
3z2-r2 | 0.820 |
x2-y2 | -3.590 |
xy | -0.338 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.466 |
0.355 |
0.000 |
y |
0.355 |
2.690 |
0.000 |
z |
0.000 |
0.000 |
1.923 |
<r2> (average value of r
2) Å
2
<r2> |
53.047 |
(<r2>)1/2 |
7.283 |