Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.529 |
|
|
|
2 |
F |
-0.381 |
|
|
|
3 |
Cl |
-0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.125 |
1.402 |
0.000 |
1.797 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.467 |
-0.828 |
0.000 |
y |
-0.828 |
-28.674 |
0.000 |
z |
0.000 |
0.000 |
-31.281 |
|
Traceless |
| x | y | z |
x |
-2.489 |
-0.828 |
0.000 |
y |
-0.828 |
3.200 |
0.000 |
z |
0.000 |
0.000 |
-0.711 |
|
Polar |
3z2-r2 | -1.421 |
x2-y2 | -3.793 |
xy | -0.828 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.168 |
1.813 |
0.000 |
y |
1.813 |
5.757 |
0.000 |
z |
0.000 |
0.000 |
1.399 |
<r2> (average value of r
2) Å
2
<r2> |
92.553 |
(<r2>)1/2 |
9.620 |