Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.106 |
|
|
|
2 |
O |
-0.279 |
|
|
|
3 |
O |
-0.279 |
|
|
|
4 |
H |
0.332 |
|
|
|
5 |
H |
0.332 |
|
|
|
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 |
-1.078 |
1.078 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.427 |
-4.152 |
0.000 |
y |
-4.152 |
-16.302 |
0.000 |
z |
0.000 |
0.000 |
-16.749 |
|
Traceless |
| x | y | z |
x |
3.099 |
-4.152 |
0.000 |
y |
-4.152 |
-1.214 |
0.000 |
z |
0.000 |
0.000 |
-1.885 |
|
Polar |
3z2-r2 | -3.769 |
x2-y2 | 2.876 |
xy | -4.152 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.091 |
-0.405 |
0.000 |
y |
-0.405 |
3.348 |
0.000 |
z |
0.000 |
0.000 |
1.955 |
<r2> (average value of r
2) Å
2
<r2> |
39.258 |
(<r2>)1/2 |
6.266 |