Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.431 |
|
|
|
2 |
H |
0.368 |
|
|
|
3 |
Cl |
0.063 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.893 |
0.500 |
0.000 |
1.958 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.743 |
-2.632 |
0.000 |
y |
-2.632 |
-16.351 |
0.000 |
z |
0.000 |
0.000 |
-18.856 |
|
Traceless |
| x | y | z |
x |
0.861 |
-2.632 |
0.000 |
y |
-2.632 |
1.448 |
0.000 |
z |
0.000 |
0.000 |
-2.309 |
|
Polar |
3z2-r2 | -4.618 |
x2-y2 | -0.392 |
xy | -2.632 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.210 |
-0.341 |
0.000 |
y |
-0.341 |
3.354 |
0.000 |
z |
0.000 |
0.000 |
0.502 |
<r2> (average value of r
2) Å
2
<r2> |
32.423 |
(<r2>)1/2 |
5.694 |