Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.171 |
|
|
|
2 |
C |
0.426 |
|
|
|
3 |
O |
-0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.784 |
0.197 |
0.000 |
0.808 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.461 |
-0.386 |
0.000 |
y |
-0.386 |
-15.647 |
0.000 |
z |
0.000 |
0.000 |
-14.590 |
|
Traceless |
| x | y | z |
x |
-2.343 |
-0.386 |
0.000 |
y |
-0.386 |
0.379 |
0.000 |
z |
0.000 |
0.000 |
1.964 |
|
Polar |
3z2-r2 | 3.928 |
x2-y2 | -1.814 |
xy | -0.386 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.276 |
0.027 |
0.000 |
y |
0.027 |
2.427 |
0.000 |
z |
0.000 |
0.000 |
2.044 |
<r2> (average value of r
2) Å
2
<r2> |
32.455 |
(<r2>)1/2 |
5.697 |