Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.038 |
|
|
|
2 |
C |
0.238 |
|
|
|
3 |
O |
-0.277 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.202 |
-0.193 |
0.000 |
0.279 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.392 |
-0.678 |
0.000 |
y |
-0.678 |
-23.413 |
0.000 |
z |
0.000 |
0.000 |
-22.486 |
|
Traceless |
| x | y | z |
x |
-1.443 |
-0.678 |
0.000 |
y |
-0.678 |
0.026 |
0.000 |
z |
0.000 |
0.000 |
1.417 |
|
Polar |
3z2-r2 | 2.834 |
x2-y2 | -0.979 |
xy | -0.678 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.717 |
1.403 |
0.000 |
y |
1.403 |
4.705 |
0.000 |
z |
0.000 |
0.000 |
1.586 |
<r2> (average value of r
2) Å
2
<r2> |
60.542 |
(<r2>)1/2 |
7.781 |