Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.361 |
|
|
|
2 |
F |
-0.119 |
|
|
|
3 |
Cl |
-0.242 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.740 |
1.948 |
0.000 |
2.084 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.416 |
-0.723 |
0.000 |
y |
-0.723 |
-26.470 |
0.000 |
z |
0.000 |
0.000 |
-26.986 |
|
Traceless |
| x | y | z |
x |
-0.688 |
-0.723 |
0.000 |
y |
-0.723 |
0.730 |
0.000 |
z |
0.000 |
0.000 |
-0.043 |
|
Polar |
3z2-r2 | -0.086 |
x2-y2 | -0.945 |
xy | -0.723 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.360 |
1.173 |
0.000 |
y |
1.173 |
2.937 |
0.000 |
z |
0.000 |
0.000 |
0.168 |
<r2> (average value of r
2) Å
2
<r2> |
84.823 |
(<r2>)1/2 |
9.210 |