Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.644 |
|
|
|
2 |
C |
0.153 |
|
|
|
3 |
O |
-0.179 |
|
|
|
4 |
H |
0.210 |
|
|
|
5 |
H |
0.230 |
|
|
|
6 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.891 |
-1.269 |
0.000 |
2.277 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.031 |
-0.106 |
0.000 |
y |
-0.106 |
-19.014 |
0.000 |
z |
0.000 |
0.000 |
-17.160 |
|
Traceless |
| x | y | z |
x |
-0.944 |
-0.106 |
0.000 |
y |
-0.106 |
-0.918 |
0.000 |
z |
0.000 |
0.000 |
1.863 |
|
Polar |
3z2-r2 | 3.725 |
x2-y2 | -0.017 |
xy | -0.106 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.598 |
0.546 |
0.000 |
y |
0.546 |
3.830 |
0.000 |
z |
0.000 |
0.000 |
2.907 |
<r2> (average value of r
2) Å
2
<r2> |
44.964 |
(<r2>)1/2 |
6.706 |