Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.016 |
|
|
|
2 |
C |
0.173 |
|
|
|
3 |
O |
-0.190 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.438 |
-0.306 |
0.000 |
0.534 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.616 |
-0.658 |
0.000 |
y |
-0.658 |
-23.459 |
0.000 |
z |
0.000 |
0.000 |
-22.767 |
|
Traceless |
| x | y | z |
x |
-1.503 |
-0.658 |
0.000 |
y |
-0.658 |
0.233 |
0.000 |
z |
0.000 |
0.000 |
1.270 |
|
Polar |
3z2-r2 | 2.541 |
x2-y2 | -1.157 |
xy | -0.658 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.632 |
1.172 |
0.000 |
y |
1.172 |
6.345 |
0.000 |
z |
0.000 |
0.000 |
3.509 |
<r2> (average value of r
2) Å
2
<r2> |
59.538 |
(<r2>)1/2 |
7.716 |