Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.284 |
|
|
|
2 |
O |
-0.135 |
|
|
|
3 |
F |
-0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.768 |
-0.665 |
0.000 |
1.016 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.281 |
0.561 |
0.000 |
y |
0.561 |
-21.454 |
0.000 |
z |
0.000 |
0.000 |
-22.883 |
|
Traceless |
| x | y | z |
x |
-0.112 |
0.561 |
0.000 |
y |
0.561 |
1.128 |
0.000 |
z |
0.000 |
0.000 |
-1.016 |
|
Polar |
3z2-r2 | -2.031 |
x2-y2 | -0.826 |
xy | 0.561 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.489 |
0.913 |
0.000 |
y |
0.913 |
3.949 |
0.000 |
z |
0.000 |
0.000 |
2.820 |
<r2> (average value of r
2) Å
2
<r2> |
56.994 |
(<r2>)1/2 |
7.549 |