Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.244 |
|
|
|
2 |
O |
-0.133 |
|
|
|
3 |
F |
-0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.873 |
-0.895 |
0.000 |
1.250 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.048 |
0.495 |
0.000 |
y |
0.495 |
-21.070 |
0.000 |
z |
0.000 |
0.000 |
-22.241 |
|
Traceless |
| x | y | z |
x |
-0.392 |
0.495 |
0.000 |
y |
0.495 |
1.075 |
0.000 |
z |
0.000 |
0.000 |
-0.683 |
|
Polar |
3z2-r2 | -1.365 |
x2-y2 | -0.978 |
xy | 0.495 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.550 |
1.478 |
0.000 |
y |
1.478 |
3.414 |
0.000 |
z |
0.000 |
0.000 |
0.861 |
<r2> (average value of r
2) Å
2
<r2> |
44.246 |
(<r2>)1/2 |
6.652 |