Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF_cp_opt/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.000 |
|
|
|
| 2 |
N |
0.000 |
|
|
|
| 3 |
N |
-0.624 |
|
|
|
| 4 |
H |
0.000 |
|
|
|
| 5 |
H |
-0.122 |
|
|
|
| 6 |
H |
0.375 |
|
|
|
| 7 |
H |
0.372 |
|
|
|
| 8 |
H |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.001 |
0.001 |
0.001 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-1.916 |
0.000 |
-1.246 |
| y |
0.000 |
-6.732 |
-0.000 |
| z |
-1.246 |
-0.000 |
-8.896 |
|
| Traceless |
| | x | y | z |
| x |
5.898 |
0.000 |
-1.246 |
| y |
0.000 |
-1.326 |
-0.000 |
| z |
-1.246 |
-0.000 |
-4.572 |
|
| Polar |
| 3z2-r2 | -9.145 |
| x2-y2 | 4.816 |
| xy | 0.000 |
| xz | -1.246 |
| yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
14.660 |
-0.000 |
-3.077 |
| y |
-0.000 |
1.309 |
0.000 |
| z |
-3.077 |
0.000 |
1.254 |
<r2> (average value of r
2) Å
2
| <r2> |
69.235 |
| (<r2>)1/2 |
8.321 |