Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.094 |
|
|
|
2 |
O |
0.071 |
|
|
|
3 |
F |
-0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.782 |
-0.682 |
0.000 |
1.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.228 |
0.563 |
0.000 |
y |
0.563 |
-21.480 |
0.000 |
z |
0.000 |
0.000 |
-22.972 |
|
Traceless |
| x | y | z |
x |
-0.002 |
0.563 |
0.000 |
y |
0.563 |
1.120 |
0.000 |
z |
0.000 |
0.000 |
-1.118 |
|
Polar |
3z2-r2 | -2.236 |
x2-y2 | -0.748 |
xy | 0.563 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.367 |
0.922 |
0.000 |
y |
0.922 |
3.820 |
0.000 |
z |
0.000 |
0.000 |
2.690 |
<r2> (average value of r
2) Å
2
<r2> |
56.780 |
(<r2>)1/2 |
7.535 |