Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.021 |
|
|
|
2 |
C |
0.034 |
|
|
|
3 |
O |
-0.012 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.253 |
-0.111 |
0.000 |
0.276 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.910 |
-0.517 |
0.000 |
y |
-0.517 |
-22.833 |
0.000 |
z |
0.000 |
0.000 |
-22.359 |
|
Traceless |
| x | y | z |
x |
-1.313 |
-0.517 |
0.000 |
y |
-0.517 |
0.301 |
0.000 |
z |
0.000 |
0.000 |
1.013 |
|
Polar |
3z2-r2 | 2.025 |
x2-y2 | -1.076 |
xy | -0.517 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.971 |
1.348 |
0.000 |
y |
1.348 |
4.954 |
0.000 |
z |
0.000 |
0.000 |
1.815 |
<r2> (average value of r
2) Å
2
<r2> |
59.883 |
(<r2>)1/2 |
7.738 |