Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.198 |
|
|
|
2 |
N |
-0.006 |
|
|
|
3 |
N |
-0.484 |
|
|
|
4 |
H |
0.338 |
|
|
|
5 |
H |
0.350 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.801 |
0.775 |
-0.008 |
3.879 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.512 |
0.423 |
-0.015 |
y |
0.423 |
-16.858 |
-0.002 |
z |
-0.015 |
-0.002 |
-18.057 |
|
Traceless |
| x | y | z |
x |
1.945 |
0.423 |
-0.015 |
y |
0.423 |
-0.074 |
-0.002 |
z |
-0.015 |
-0.002 |
-1.871 |
|
Polar |
3z2-r2 | -3.743 |
x2-y2 | 1.346 |
xy | 0.423 |
xz | -0.015 |
yz | -0.002 |
|
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> |
35.969 |
(<r2>)1/2 |
5.997 |