Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCSD(T)/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.492 |
|
|
|
| 2 |
N |
-0.924 |
|
|
|
| 3 |
N |
-0.770 |
|
|
|
| 4 |
C |
0.512 |
|
|
|
| 5 |
O |
-0.606 |
|
|
|
| 6 |
C |
0.356 |
|
|
|
| 7 |
N |
-0.914 |
|
|
|
| 8 |
H |
0.466 |
|
|
|
| 9 |
H |
0.378 |
|
|
|
| 10 |
H |
0.143 |
|
|
|
| 11 |
H |
0.329 |
|
|
|
| 12 |
H |
0.163 |
|
|
|
| 13 |
H |
0.375 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.120 |
1.758 |
-0.477 |
2.138 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.047 |
7.319 |
1.819 |
| y |
7.319 |
-33.291 |
0.629 |
| z |
1.819 |
0.629 |
-39.050 |
|
| Traceless |
| | x | y | z |
| x |
15.123 |
7.319 |
1.819 |
| y |
7.319 |
-3.242 |
0.629 |
| z |
1.819 |
0.629 |
-11.881 |
|
| Polar |
| 3z2-r2 | -23.762 |
| x2-y2 | 12.244 |
| xy | 7.319 |
| xz | 1.819 |
| yz | 0.629 |
|
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> |
227.254 |
| (<r2>)1/2 |
15.075 |