Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.268 |
|
|
|
2 |
O |
-0.093 |
|
|
|
3 |
H |
0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.138 |
-1.285 |
0.000 |
2.495 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.976 |
1.992 |
0.000 |
y |
1.992 |
-11.109 |
0.000 |
z |
0.000 |
0.000 |
-10.972 |
|
Traceless |
| x | y | z |
x |
1.065 |
1.992 |
0.000 |
y |
1.992 |
-0.635 |
0.000 |
z |
0.000 |
0.000 |
-0.430 |
|
Polar |
3z2-r2 | -0.861 |
x2-y2 | 1.133 |
xy | 1.992 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.027 |
0.310 |
0.000 |
y |
0.310 |
2.500 |
0.000 |
z |
0.000 |
0.000 |
0.637 |
<r2> (average value of r
2) Å
2
<r2> |
14.256 |
(<r2>)1/2 |
3.776 |