Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.236 |
|
|
|
2 |
C |
0.377 |
|
|
|
3 |
O |
-0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.763 |
0.957 |
0.000 |
1.224 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.747 |
-1.138 |
0.000 |
y |
-1.138 |
-15.627 |
0.000 |
z |
0.000 |
0.000 |
-14.521 |
|
Traceless |
| x | y | z |
x |
-4.673 |
-1.138 |
0.000 |
y |
-1.138 |
1.508 |
0.000 |
z |
0.000 |
0.000 |
3.165 |
|
Polar |
3z2-r2 | 6.331 |
x2-y2 | -4.120 |
xy | -1.138 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.887 |
0.221 |
0.000 |
y |
0.221 |
1.600 |
0.000 |
z |
0.000 |
0.000 |
1.152 |
<r2> (average value of r
2) Å
2
<r2> |
28.440 |
(<r2>)1/2 |
5.333 |