Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.009 |
|
|
|
2 |
C |
0.245 |
|
|
|
3 |
O |
-0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.609 |
0.182 |
0.000 |
0.636 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.120 |
-1.273 |
0.000 |
y |
-1.273 |
-23.352 |
0.000 |
z |
0.000 |
0.000 |
-22.920 |
|
Traceless |
| x | y | z |
x |
-1.984 |
-1.273 |
0.000 |
y |
-1.273 |
0.668 |
0.000 |
z |
0.000 |
0.000 |
1.316 |
|
Polar |
3z2-r2 | 2.633 |
x2-y2 | -1.768 |
xy | -1.273 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.980 |
0.968 |
0.000 |
y |
0.968 |
5.784 |
0.000 |
z |
0.000 |
0.000 |
3.111 |
<r2> (average value of r
2) Å
2
<r2> |
60.781 |
(<r2>)1/2 |
7.796 |