Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.283 |
|
|
|
| 2 |
O |
-0.360 |
|
|
|
| 3 |
H |
0.196 |
|
|
|
| 4 |
H |
0.223 |
|
|
|
| 5 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.503 |
-0.004 |
0.263 |
| y |
-0.004 |
-11.412 |
0.004 |
| z |
0.263 |
0.004 |
-12.624 |
|
| Traceless |
| | x | y | z |
| x |
-1.485 |
-0.004 |
0.263 |
| y |
-0.004 |
1.652 |
0.004 |
| z |
0.263 |
0.004 |
-0.167 |
|
| Polar |
| 3z2-r2 | -0.333 |
| x2-y2 | -2.091 |
| xy | -0.004 |
| xz | 0.263 |
| yz | 0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
20.806 |
| (<r2>)1/2 |
4.561 |