Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.139 |
|
|
|
| 2 |
O |
-0.261 |
|
|
|
| 3 |
H |
0.121 |
|
|
|
| 4 |
H |
0.140 |
|
|
|
| 5 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.575 |
0.000 |
0.000 |
| y |
0.000 |
-12.861 |
0.191 |
| z |
0.000 |
0.191 |
-13.789 |
|
| Traceless |
| | x | y | z |
| x |
1.750 |
0.000 |
0.000 |
| y |
0.000 |
-0.179 |
0.191 |
| z |
0.000 |
0.191 |
-1.571 |
|
| Polar |
| 3z2-r2 | -3.142 |
| x2-y2 | 1.286 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.191 |
|
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> |
21.015 |
| (<r2>)1/2 |
4.584 |