Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.155 |
|
|
|
2 |
F |
-0.147 |
|
|
|
3 |
Cl |
-0.008 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.643 |
-0.314 |
0.000 |
0.715 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.968 |
1.019 |
0.000 |
y |
1.019 |
-23.959 |
0.000 |
z |
0.000 |
0.000 |
-21.672 |
|
Traceless |
| x | y | z |
x |
-0.152 |
1.019 |
0.000 |
y |
1.019 |
-1.639 |
0.000 |
z |
0.000 |
0.000 |
1.791 |
|
Polar |
3z2-r2 | 3.583 |
x2-y2 | 0.991 |
xy | 1.019 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.012 |
1.267 |
0.000 |
y |
1.267 |
4.197 |
0.000 |
z |
0.000 |
0.000 |
1.932 |
<r2> (average value of r
2) Å
2
<r2> |
55.785 |
(<r2>)1/2 |
7.469 |