Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.392 |
|
|
|
2 |
O |
-0.026 |
|
|
|
3 |
H |
0.419 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.107 |
-0.643 |
0.000 |
2.203 |
CHELPG |
-2.076 |
-0.630 |
0.000 |
2.169 |
AIM |
|
|
|
|
ESP |
-2.103 |
-0.629 |
0.000 |
2.195 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.424 |
1.896 |
0.000 |
y |
1.896 |
-10.647 |
0.000 |
z |
0.000 |
0.000 |
-10.453 |
|
Traceless |
| x | y | z |
x |
1.127 |
1.896 |
0.000 |
y |
1.896 |
-0.709 |
0.000 |
z |
0.000 |
0.000 |
-0.418 |
|
Polar |
3z2-r2 | -0.835 |
x2-y2 | 1.224 |
xy | 1.896 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.731 |
0.287 |
0.000 |
y |
0.287 |
1.868 |
0.000 |
z |
0.000 |
0.000 |
0.350 |
<r2> (average value of r
2) Å
2
<r2> |
16.252 |
(<r2>)1/2 |
4.031 |