Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.287 |
|
|
|
2 |
Cl |
0.632 |
|
|
|
3 |
O |
-0.345 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.763 |
2.255 |
0.000 |
2.381 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.028 |
-0.441 |
0.000 |
y |
-0.441 |
-21.134 |
0.000 |
z |
0.000 |
0.000 |
-22.295 |
|
Traceless |
| x | y | z |
x |
-4.313 |
-0.441 |
0.000 |
y |
-0.441 |
3.027 |
0.000 |
z |
0.000 |
0.000 |
1.286 |
|
Polar |
3z2-r2 | 2.572 |
x2-y2 | -4.894 |
xy | -0.441 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.586 |
0.337 |
0.000 |
y |
0.337 |
2.418 |
0.000 |
z |
0.000 |
0.000 |
1.330 |
<r2> (average value of r
2) Å
2
<r2> |
51.929 |
(<r2>)1/2 |
7.206 |