Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.128 |
|
|
|
2 |
C |
0.362 |
|
|
|
3 |
O |
-0.234 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.860 |
-0.025 |
0.000 |
0.860 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.767 |
-0.208 |
0.000 |
y |
-0.208 |
-15.163 |
0.000 |
z |
0.000 |
0.000 |
-14.235 |
|
Traceless |
| x | y | z |
x |
-2.067 |
-0.208 |
0.000 |
y |
-0.208 |
0.338 |
0.000 |
z |
0.000 |
0.000 |
1.729 |
|
Polar |
3z2-r2 | 3.459 |
x2-y2 | -1.603 |
xy | -0.208 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.683 |
0.070 |
0.000 |
y |
0.070 |
1.551 |
0.000 |
z |
0.000 |
0.000 |
1.309 |
<r2> (average value of r
2) Å
2
<r2> |
32.382 |
(<r2>)1/2 |
5.690 |