Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.072 |
|
|
|
2 |
F |
-0.042 |
|
|
|
3 |
Cl |
-0.031 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.616 |
-0.353 |
0.000 |
0.710 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.942 |
1.030 |
0.000 |
y |
1.030 |
-23.777 |
0.000 |
z |
0.000 |
0.000 |
-21.783 |
|
Traceless |
| x | y | z |
x |
-0.163 |
1.030 |
0.000 |
y |
1.030 |
-1.414 |
0.000 |
z |
0.000 |
0.000 |
1.577 |
|
Polar |
3z2-r2 | 3.154 |
x2-y2 | 0.834 |
xy | 1.030 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.092 |
1.366 |
0.000 |
y |
1.366 |
4.454 |
0.000 |
z |
0.000 |
0.000 |
1.911 |
<r2> (average value of r
2) Å
2
<r2> |
57.680 |
(<r2>)1/2 |
7.595 |