Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.071 |
|
|
|
2 |
C |
0.119 |
|
|
|
3 |
O |
-0.190 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.231 |
0.060 |
0.000 |
0.239 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.805 |
-1.109 |
0.000 |
y |
-1.109 |
-23.726 |
0.000 |
z |
0.000 |
0.000 |
-22.588 |
|
Traceless |
| x | y | z |
x |
-1.648 |
-1.109 |
0.000 |
y |
-1.109 |
-0.030 |
0.000 |
z |
0.000 |
0.000 |
1.678 |
|
Polar |
3z2-r2 | 3.356 |
x2-y2 | -1.079 |
xy | -1.109 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.762 |
1.549 |
0.000 |
y |
1.549 |
5.163 |
0.000 |
z |
0.000 |
0.000 |
1.471 |
<r2> (average value of r
2) Å
2
<r2> |
62.833 |
(<r2>)1/2 |
7.927 |