Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.439 |
|
|
|
2 |
O |
-0.789 |
|
|
|
3 |
O |
-0.652 |
|
|
|
4 |
H |
0.358 |
|
|
|
5 |
H |
0.371 |
|
|
|
6 |
C |
-0.096 |
|
|
|
7 |
H |
0.113 |
|
|
|
8 |
H |
0.137 |
|
|
|
9 |
H |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.731 |
0.684 |
-0.432 |
2.848 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.032 |
1.601 |
-6.114 |
y |
1.601 |
-19.113 |
2.117 |
z |
-6.114 |
2.117 |
-18.835 |
|
Traceless |
| x | y | z |
x |
-1.058 |
1.601 |
-6.114 |
y |
1.601 |
0.320 |
2.117 |
z |
-6.114 |
2.117 |
0.737 |
|
Polar |
3z2-r2 | 1.475 |
x2-y2 | -0.919 |
xy | 1.601 |
xz | -6.114 |
yz | 2.117 |
|
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> |
94.860 |
(<r2>)1/2 |
9.740 |