Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.178 |
|
|
|
2 |
O |
-0.093 |
|
|
|
3 |
F |
-0.085 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.689 |
-0.785 |
0.000 |
1.044 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.704 |
0.670 |
0.000 |
y |
0.670 |
-21.006 |
0.000 |
z |
0.000 |
0.000 |
-22.587 |
|
Traceless |
| x | y | z |
x |
0.092 |
0.670 |
0.000 |
y |
0.670 |
1.139 |
0.000 |
z |
0.000 |
0.000 |
-1.232 |
|
Polar |
3z2-r2 | -2.463 |
x2-y2 | -0.698 |
xy | 0.670 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.187 |
1.153 |
0.000 |
y |
1.153 |
2.854 |
0.000 |
z |
0.000 |
0.000 |
1.111 |
<r2> (average value of r
2) Å
2
<r2> |
58.240 |
(<r2>)1/2 |
7.632 |