Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.270 |
|
|
|
2 |
H |
0.391 |
|
|
|
3 |
F |
-0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.010 |
0.847 |
0.000 |
2.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.417 |
-1.752 |
0.000 |
y |
-1.752 |
-9.593 |
0.000 |
z |
0.000 |
0.000 |
-10.517 |
|
Traceless |
| x | y | z |
x |
1.638 |
-1.752 |
0.000 |
y |
-1.752 |
-0.125 |
0.000 |
z |
0.000 |
0.000 |
-1.512 |
|
Polar |
3z2-r2 | -3.025 |
x2-y2 | 1.175 |
xy | -1.752 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.824 |
-0.212 |
0.000 |
y |
-0.212 |
1.567 |
0.000 |
z |
0.000 |
0.000 |
0.130 |
<r2> (average value of r
2) Å
2
<r2> |
16.962 |
(<r2>)1/2 |
4.118 |