Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.406 |
|
|
|
| 2 |
O |
-0.776 |
|
|
|
| 3 |
O |
-0.446 |
|
|
|
| 4 |
H |
0.364 |
|
|
|
| 5 |
C |
0.201 |
|
|
|
| 6 |
H |
0.138 |
|
|
|
| 7 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.325 |
1.052 |
1.253 |
2.106 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.506 |
-6.365 |
3.282 |
| y |
-6.365 |
-18.955 |
-0.300 |
| z |
3.282 |
-0.300 |
-18.387 |
|
| Traceless |
| | x | y | z |
| x |
3.165 |
-6.365 |
3.282 |
| y |
-6.365 |
-2.008 |
-0.300 |
| z |
3.282 |
-0.300 |
-1.157 |
|
| Polar |
| 3z2-r2 | -2.313 |
| x2-y2 | 3.448 |
| xy | -6.365 |
| xz | 3.282 |
| yz | -0.300 |
|
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> |
78.120 |
| (<r2>)1/2 |
8.839 |