Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.058 |
|
|
|
2 |
O |
-0.188 |
|
|
|
3 |
H |
0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.672 |
-1.433 |
0.000 |
2.201 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.099 |
1.662 |
0.000 |
y |
1.662 |
-11.077 |
0.000 |
z |
0.000 |
0.000 |
-11.155 |
|
Traceless |
| x | y | z |
x |
1.017 |
1.662 |
0.000 |
y |
1.662 |
-0.450 |
0.000 |
z |
0.000 |
0.000 |
-0.566 |
|
Polar |
3z2-r2 | -1.133 |
x2-y2 | 0.978 |
xy | 1.662 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.753 |
0.229 |
0.000 |
y |
0.229 |
2.746 |
0.000 |
z |
0.000 |
0.000 |
1.448 |
<r2> (average value of r
2) Å
2
<r2> |
15.424 |
(<r2>)1/2 |
3.927 |