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
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 |