Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.082 |
|
|
|
2 |
C |
0.339 |
|
|
|
3 |
O |
-0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.293 |
1.153 |
0.000 |
1.190 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.468 |
-0.954 |
0.000 |
y |
-0.954 |
-22.841 |
0.000 |
z |
0.000 |
0.000 |
-22.854 |
|
Traceless |
| x | y | z |
x |
-1.620 |
-0.954 |
0.000 |
y |
-0.954 |
0.820 |
0.000 |
z |
0.000 |
0.000 |
0.801 |
|
Polar |
3z2-r2 | 1.601 |
x2-y2 | -1.627 |
xy | -0.954 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.201 |
1.413 |
0.000 |
y |
1.413 |
5.693 |
0.000 |
z |
0.000 |
0.000 |
1.280 |
<r2> (average value of r
2) Å
2
<r2> |
73.178 |
(<r2>)1/2 |
8.554 |