Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.485 |
|
|
|
2 |
C |
0.211 |
|
|
|
3 |
O |
-0.252 |
|
|
|
4 |
H |
0.175 |
|
|
|
5 |
H |
0.176 |
|
|
|
6 |
H |
0.176 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.387 |
-1.290 |
0.000 |
2.713 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.197 |
-0.432 |
0.000 |
y |
-0.432 |
-18.175 |
0.000 |
z |
0.000 |
0.000 |
-16.707 |
|
Traceless |
| x | y | z |
x |
-1.756 |
-0.432 |
0.000 |
y |
-0.432 |
-0.223 |
0.000 |
z |
0.000 |
0.000 |
1.979 |
|
Polar |
3z2-r2 | 3.958 |
x2-y2 | -1.021 |
xy | -0.432 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.003 |
0.352 |
0.000 |
y |
0.352 |
3.230 |
0.000 |
z |
0.000 |
0.000 |
2.759 |
<r2> (average value of r
2) Å
2
<r2> |
43.869 |
(<r2>)1/2 |
6.623 |