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 |