Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.062 |
|
|
|
2 |
C |
0.216 |
|
|
|
3 |
O |
-0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.352 |
0.078 |
0.000 |
0.360 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.784 |
-0.942 |
0.000 |
y |
-0.942 |
-23.422 |
0.000 |
z |
0.000 |
0.000 |
-22.721 |
|
Traceless |
| x | y | z |
x |
-1.712 |
-0.942 |
0.000 |
y |
-0.942 |
0.331 |
0.000 |
z |
0.000 |
0.000 |
1.382 |
|
Polar |
3z2-r2 | 2.763 |
x2-y2 | -1.362 |
xy | -0.942 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.327 |
1.235 |
0.000 |
y |
1.235 |
5.337 |
0.000 |
z |
0.000 |
0.000 |
2.147 |
<r2> (average value of r
2) Å
2
<r2> |
60.159 |
(<r2>)1/2 |
7.756 |