Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.176 |
0.504 |
|
|
| 2 |
O |
-0.359 |
-0.383 |
|
|
| 3 |
H |
0.195 |
-0.015 |
|
|
| 4 |
H |
0.170 |
-0.053 |
|
|
| 5 |
H |
0.170 |
-0.053 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-2.354 |
-0.003 |
0.151 |
2.359 |
| CHELPG |
2.402 |
0.000 |
0.166 |
2.408 |
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.898 |
0.002 |
-0.159 |
| y |
0.002 |
-12.704 |
-0.004 |
| z |
-0.159 |
-0.004 |
-11.569 |
|
| Traceless |
| | x | y | z |
| x |
-1.762 |
0.002 |
-0.159 |
| y |
0.002 |
0.030 |
-0.004 |
| z |
-0.159 |
-0.004 |
1.732 |
|
| Polar |
| 3z2-r2 | 3.464 |
| x2-y2 | -1.194 |
| xy | 0.002 |
| xz | -0.159 |
| 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> |
20.938 |
| (<r2>)1/2 |
4.576 |