Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.603 |
|
|
|
2 |
H |
0.444 |
|
|
|
3 |
Cl |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.747 |
0.271 |
0.000 |
1.768 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-1.814 |
0.336 |
0.000 |
1.845 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.710 |
-2.629 |
0.000 |
y |
-2.629 |
-16.255 |
0.000 |
z |
0.000 |
0.000 |
-18.938 |
|
Traceless |
| x | y | z |
x |
0.887 |
-2.629 |
0.000 |
y |
-2.629 |
1.568 |
0.000 |
z |
0.000 |
0.000 |
-2.455 |
|
Polar |
3z2-r2 | -4.910 |
x2-y2 | -0.455 |
xy | -2.629 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.612 |
-0.221 |
0.000 |
y |
-0.221 |
3.138 |
0.000 |
z |
0.000 |
0.000 |
1.220 |
<r2> (average value of r
2) Å
2
<r2> |
29.420 |
(<r2>)1/2 |
5.424 |