Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.587 |
|
|
|
2 |
H |
0.294 |
|
|
|
3 |
H |
0.294 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
-1.845 |
0.000 |
1.845 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-4.461 |
0.000 |
0.000 |
y |
0.000 |
-6.502 |
0.000 |
z |
0.000 |
0.000 |
-7.795 |
|
Traceless |
| x | y | z |
x |
2.687 |
0.000 |
0.000 |
y |
0.000 |
-0.374 |
0.000 |
z |
0.000 |
0.000 |
-2.313 |
|
Polar |
3z2-r2 | -4.627 |
x2-y2 | 2.041 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.523 |
0.000 |
0.000 |
y |
0.000 |
1.466 |
0.000 |
z |
0.000 |
0.000 |
1.424 |
<r2> (average value of r
2) Å
2
<r2> |
5.614 |
(<r2>)1/2 |
2.369 |