Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.042 |
0.000 |
|
|
2 |
H |
0.042 |
0.000 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.154 |
1.154 |
CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.311 |
0.000 |
0.000 |
y |
0.000 |
2.311 |
0.000 |
z |
0.000 |
0.000 |
2.685 |
<r2> (average value of r
2) Å
2
<r2> |
9.663 |
(<r2>)1/2 |
3.109 |