Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.223 |
|
|
|
2 |
Cl |
0.561 |
|
|
|
3 |
O |
-0.339 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.752 |
1.651 |
0.000 |
1.814 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.753 |
-0.154 |
0.000 |
y |
-0.154 |
-20.883 |
0.000 |
z |
0.000 |
0.000 |
-22.316 |
|
Traceless |
| x | y | z |
x |
-3.154 |
-0.154 |
0.000 |
y |
-0.154 |
2.652 |
0.000 |
z |
0.000 |
0.000 |
0.502 |
|
Polar |
3z2-r2 | 1.004 |
x2-y2 | -3.870 |
xy | -0.154 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.180 |
0.222 |
0.000 |
y |
0.222 |
2.549 |
0.000 |
z |
0.000 |
0.000 |
1.710 |
<r2> (average value of r
2) Å
2
<r2> |
50.016 |
(<r2>)1/2 |
7.072 |