Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.033 |
|
|
|
2 |
Cl |
0.165 |
|
|
|
3 |
O |
-0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.668 |
0.446 |
0.000 |
0.804 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.467 |
0.435 |
0.000 |
y |
0.435 |
-19.313 |
0.000 |
z |
0.000 |
0.000 |
-20.136 |
|
Traceless |
| x | y | z |
x |
-0.742 |
0.435 |
0.000 |
y |
0.435 |
0.989 |
0.000 |
z |
0.000 |
0.000 |
-0.247 |
|
Polar |
3z2-r2 | -0.493 |
x2-y2 | -1.154 |
xy | 0.435 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.284 |
0.248 |
0.000 |
y |
0.248 |
1.259 |
0.000 |
z |
0.000 |
0.000 |
0.077 |
<r2> (average value of r
2) Å
2
<r2> |
57.217 |
(<r2>)1/2 |
7.564 |