Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.202 |
|
|
|
2 |
N |
0.400 |
|
|
|
3 |
O |
-0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.608 |
0.604 |
0.000 |
0.857 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.554 |
-0.107 |
0.000 |
y |
-0.107 |
-15.348 |
0.000 |
z |
0.000 |
0.000 |
-13.806 |
|
Traceless |
| x | y | z |
x |
-1.977 |
-0.107 |
0.000 |
y |
-0.107 |
-0.168 |
0.000 |
z |
0.000 |
0.000 |
2.145 |
|
Polar |
3z2-r2 | 4.290 |
x2-y2 | -1.206 |
xy | -0.107 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.468 |
0.515 |
0.000 |
y |
0.515 |
1.209 |
0.000 |
z |
0.000 |
0.000 |
0.596 |
<r2> (average value of r
2) Å
2
<r2> |
33.864 |
(<r2>)1/2 |
5.819 |