Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.001 |
|
|
|
2 |
C |
0.204 |
|
|
|
3 |
O |
-0.205 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.448 |
-0.145 |
0.000 |
0.471 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.729 |
-0.829 |
0.000 |
y |
-0.829 |
-23.447 |
0.000 |
z |
0.000 |
0.000 |
-22.790 |
|
Traceless |
| x | y | z |
x |
-1.610 |
-0.829 |
0.000 |
y |
-0.829 |
0.312 |
0.000 |
z |
0.000 |
0.000 |
1.298 |
|
Polar |
3z2-r2 | 2.596 |
x2-y2 | -1.281 |
xy | -0.829 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.474 |
1.111 |
0.000 |
y |
1.111 |
6.205 |
0.000 |
z |
0.000 |
0.000 |
3.450 |
<r2> (average value of r
2) Å
2
<r2> |
59.944 |
(<r2>)1/2 |
7.742 |