Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.578 |
|
|
|
2 |
C |
-0.139 |
|
|
|
3 |
O |
-0.310 |
|
|
|
4 |
F |
-0.402 |
|
|
|
5 |
F |
-0.368 |
|
|
|
6 |
F |
-0.368 |
|
|
|
7 |
Cl |
0.010 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.708 |
-0.398 |
0.000 |
0.812 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.189 |
-1.557 |
0.000 |
y |
-1.557 |
-46.854 |
0.000 |
z |
0.000 |
0.000 |
-43.248 |
|
Traceless |
| x | y | z |
x |
0.862 |
-1.557 |
0.000 |
y |
-1.557 |
-3.136 |
0.000 |
z |
0.000 |
0.000 |
2.274 |
|
Polar |
3z2-r2 | 4.548 |
x2-y2 | 2.665 |
xy | -1.557 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.164 |
-0.084 |
0.000 |
y |
-0.084 |
6.467 |
0.000 |
z |
0.000 |
0.000 |
5.201 |
<r2> (average value of r
2) Å
2
<r2> |
217.401 |
(<r2>)1/2 |
14.745 |