Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pV(D+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.205 |
|
|
|
2 |
O |
-0.105 |
|
|
|
3 |
F |
-0.101 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.754 |
-0.856 |
0.000 |
1.140 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.918 |
0.712 |
0.000 |
y |
0.712 |
-21.093 |
0.000 |
z |
0.000 |
0.000 |
-22.550 |
|
Traceless |
| x | y | z |
x |
-0.097 |
0.712 |
0.000 |
y |
0.712 |
1.141 |
0.000 |
z |
0.000 |
0.000 |
-1.044 |
|
Polar |
3z2-r2 | -2.088 |
x2-y2 | -0.826 |
xy | 0.712 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.033 |
0.975 |
0.000 |
y |
0.975 |
2.705 |
0.000 |
z |
0.000 |
0.000 |
1.124 |
<r2> (average value of r
2) Å
2
<r2> |
56.880 |
(<r2>)1/2 |
7.542 |