Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.002 |
|
|
|
2 |
O |
-0.363 |
|
|
|
3 |
O |
-0.363 |
|
|
|
4 |
H |
0.362 |
|
|
|
5 |
H |
0.362 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.031 |
1.031 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.831 |
-4.870 |
0.000 |
y |
-4.870 |
-17.036 |
0.000 |
z |
0.000 |
0.000 |
-17.787 |
|
Traceless |
| x | y | z |
x |
3.580 |
-4.870 |
0.000 |
y |
-4.870 |
-1.227 |
0.000 |
z |
0.000 |
0.000 |
-2.353 |
|
Polar |
3z2-r2 | -4.706 |
x2-y2 | 3.205 |
xy | -4.870 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.224 |
-0.331 |
0.000 |
y |
-0.331 |
3.821 |
0.000 |
z |
0.000 |
0.000 |
2.331 |
<r2> (average value of r
2) Å
2
<r2> |
40.163 |
(<r2>)1/2 |
6.337 |