Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.054 |
|
|
|
| 2 |
O |
-0.218 |
|
|
|
| 3 |
O |
-0.471 |
|
|
|
| 4 |
H |
0.167 |
|
|
|
| 5 |
H |
0.136 |
|
|
|
| 6 |
H |
0.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
2.328 |
0.342 |
0.034 |
2.354 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.467 |
4.967 |
-0.065 |
| y |
4.967 |
-17.321 |
-0.029 |
| z |
-0.065 |
-0.029 |
-18.749 |
|
| Traceless |
| | x | y | z |
| x |
3.568 |
4.967 |
-0.065 |
| y |
4.967 |
-0.713 |
-0.029 |
| z |
-0.065 |
-0.029 |
-2.855 |
|
| Polar |
| 3z2-r2 | -5.709 |
| x2-y2 | 2.854 |
| xy | 4.967 |
| xz | -0.065 |
| yz | -0.029 |
|
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> |
58.973 |
| (<r2>)1/2 |
7.679 |