Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.584 |
|
|
|
2 |
H |
0.432 |
|
|
|
3 |
Cl |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.725 |
0.252 |
0.000 |
1.744 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.777 |
-2.602 |
0.000 |
y |
-2.602 |
-16.293 |
0.000 |
z |
0.000 |
0.000 |
-18.976 |
|
Traceless |
| x | y | z |
x |
0.857 |
-2.602 |
0.000 |
y |
-2.602 |
1.583 |
0.000 |
z |
0.000 |
0.000 |
-2.440 |
|
Polar |
3z2-r2 | -4.881 |
x2-y2 | -0.484 |
xy | -2.602 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.631 |
-0.237 |
0.000 |
y |
-0.237 |
3.227 |
0.000 |
z |
0.000 |
0.000 |
1.215 |
<r2> (average value of r
2) Å
2
<r2> |
29.799 |
(<r2>)1/2 |
5.459 |