Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.273 |
|
|
|
2 |
O |
-0.156 |
|
|
|
3 |
H |
0.429 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.796 |
-1.388 |
0.000 |
2.270 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.617 |
1.660 |
0.000 |
y |
1.660 |
-10.617 |
0.000 |
z |
0.000 |
0.000 |
-10.699 |
|
Traceless |
| x | y | z |
x |
1.041 |
1.660 |
0.000 |
y |
1.660 |
-0.460 |
0.000 |
z |
0.000 |
0.000 |
-0.582 |
|
Polar |
3z2-r2 | -1.163 |
x2-y2 | 1.001 |
xy | 1.660 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.084 |
0.279 |
0.000 |
y |
0.279 |
2.083 |
0.000 |
z |
0.000 |
0.000 |
0.683 |
<r2> (average value of r
2) Å
2
<r2> |
15.183 |
(<r2>)1/2 |
3.897 |