Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.001 |
|
|
|
2 |
O |
0.114 |
|
|
|
3 |
F |
-0.113 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.488 |
0.505 |
0.000 |
0.703 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.032 |
-0.017 |
0.000 |
y |
-0.017 |
-14.298 |
0.000 |
z |
0.000 |
0.000 |
-14.120 |
|
Traceless |
| x | y | z |
x |
-0.822 |
-0.017 |
0.000 |
y |
-0.017 |
0.278 |
0.000 |
z |
0.000 |
0.000 |
0.544 |
|
Polar |
3z2-r2 | 1.089 |
x2-y2 | -0.734 |
xy | -0.017 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.144 |
0.512 |
0.000 |
y |
0.512 |
1.108 |
0.000 |
z |
0.000 |
0.000 |
0.331 |
<r2> (average value of r
2) Å
2
<r2> |
37.877 |
(<r2>)1/2 |
6.154 |