Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.005 |
|
|
|
2 |
Cl |
0.002 |
|
|
|
3 |
Cl |
0.002 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.038 |
1.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.919 |
0.000 |
0.000 |
y |
0.000 |
-28.755 |
0.000 |
z |
0.000 |
0.000 |
-33.125 |
|
Traceless |
| x | y | z |
x |
1.021 |
0.000 |
0.000 |
y |
0.000 |
2.767 |
0.000 |
z |
0.000 |
0.000 |
-3.788 |
|
Polar |
3z2-r2 | -7.577 |
x2-y2 | -1.164 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.611 |
0.000 |
0.000 |
y |
0.000 |
9.435 |
0.000 |
z |
0.000 |
0.000 |
5.883 |
<r2> (average value of r
2) Å
2
<r2> |
92.708 |
(<r2>)1/2 |
9.629 |