Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.075 |
|
|
|
2 |
O |
-0.251 |
|
|
|
3 |
O |
-0.251 |
|
|
|
4 |
H |
0.289 |
|
|
|
5 |
H |
0.289 |
|
|
|
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 |
-1.177 |
1.177 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.649 |
-4.529 |
0.000 |
y |
-4.529 |
-16.981 |
0.000 |
z |
0.000 |
0.000 |
-17.267 |
|
Traceless |
| x | y | z |
x |
3.475 |
-4.529 |
0.000 |
y |
-4.529 |
-1.523 |
0.000 |
z |
0.000 |
0.000 |
-1.952 |
|
Polar |
3z2-r2 | -3.905 |
x2-y2 | 3.332 |
xy | -4.529 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.833 |
-0.412 |
0.000 |
y |
-0.412 |
3.096 |
0.000 |
z |
0.000 |
0.000 |
1.726 |
<r2> (average value of r
2) Å
2
<r2> |
39.104 |
(<r2>)1/2 |
6.253 |