Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.972 |
|
|
|
2 |
O |
-0.161 |
|
|
|
3 |
F |
-0.095 |
|
|
|
4 |
F |
-0.242 |
|
|
|
5 |
F |
-0.237 |
|
|
|
6 |
F |
-0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.217 |
0.136 |
0.000 |
0.256 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.543 |
0.149 |
0.000 |
y |
0.149 |
-31.176 |
0.000 |
z |
0.000 |
0.000 |
-31.216 |
|
Traceless |
| x | y | z |
x |
-0.347 |
0.149 |
0.000 |
y |
0.149 |
0.203 |
0.000 |
z |
0.000 |
0.000 |
0.143 |
|
Polar |
3z2-r2 | 0.286 |
x2-y2 | -0.367 |
xy | 0.149 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.631 |
0.685 |
0.000 |
y |
0.685 |
3.154 |
0.000 |
z |
0.000 |
0.000 |
1.896 |
<r2> (average value of r
2) Å
2
<r2> |
124.562 |
(<r2>)1/2 |
11.161 |