Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.231 |
|
|
|
2 |
O |
-0.116 |
|
|
|
3 |
O |
-0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.615 |
0.615 |
CHELPG |
0.000 |
0.000 |
0.732 |
0.732 |
AIM |
0.000 |
0.000 |
-0.015 |
0.015 |
ESP |
0.000 |
0.000 |
0.722 |
0.722 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.286 |
0.000 |
0.000 |
y |
0.000 |
-16.815 |
0.000 |
z |
0.000 |
0.000 |
-15.559 |
|
Traceless |
| x | y | z |
x |
1.901 |
0.000 |
0.000 |
y |
0.000 |
-1.892 |
0.000 |
z |
0.000 |
0.000 |
-0.009 |
|
Polar |
3z2-r2 | -0.017 |
x2-y2 | 2.529 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.925 |
0.000 |
0.000 |
y |
0.000 |
3.712 |
0.000 |
z |
0.000 |
0.000 |
1.198 |
<r2> (average value of r
2) Å
2
<r2> |
30.756 |
(<r2>)1/2 |
5.546 |