Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.135 |
|
|
|
2 |
O |
-0.144 |
|
|
|
3 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.823 |
-1.418 |
0.000 |
2.310 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.716 |
1.671 |
0.000 |
y |
1.671 |
-10.848 |
0.000 |
z |
0.000 |
0.000 |
-10.728 |
|
Traceless |
| x | y | z |
x |
1.073 |
1.671 |
0.000 |
y |
1.671 |
-0.626 |
0.000 |
z |
0.000 |
0.000 |
-0.446 |
|
Polar |
3z2-r2 | -0.892 |
x2-y2 | 1.133 |
xy | 1.671 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.002 |
0.255 |
0.000 |
y |
0.255 |
2.098 |
0.000 |
z |
0.000 |
0.000 |
0.688 |
<r2> (average value of r
2) Å
2
<r2> |
15.002 |
(<r2>)1/2 |
3.873 |