Jump to
S2C1
Energy calculated at mPW1PW91/6-311G*
| hartrees |
Energy at 0K | -297.039832 |
Energy at 298.15K | -297.039786 |
HF Energy | -297.039832 |
Nuclear repulsion energy | 26.810420 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at mPW1PW91/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.629 |
N2 |
0.000 |
0.000 |
-1.167 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.420 |
|
|
|
2 |
N |
-0.420 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.413 |
2.413 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.675 |
0.000 |
0.000 |
y |
0.000 |
-18.374 |
0.000 |
z |
0.000 |
0.000 |
-20.781 |
|
Traceless |
| x | y | z |
x |
3.902 |
0.000 |
0.000 |
y |
0.000 |
-0.146 |
0.000 |
z |
0.000 |
0.000 |
-3.756 |
|
Polar |
3z2-r2 | -7.513 |
x2-y2 | 2.699 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.868 |
0.000 |
0.000 |
y |
0.000 |
62.661 |
0.000 |
z |
0.000 |
0.000 |
9.100 |
<r2> (average value of r
2) Å
2
<r2> |
26.094 |
(<r2>)1/2 |
5.108 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-311G*
| hartrees |
Energy at 0K | -296.992225 |
Energy at 298.15K | -296.992238 |
Nuclear repulsion energy | 28.755206 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at mPW1PW91/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.586 |
N2 |
0.000 |
0.000 |
-1.089 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.465 |
|
|
|
2 |
N |
-0.465 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
4.357 |
4.357 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.778 |
0.000 |
0.000 |
y |
0.000 |
-17.778 |
0.000 |
z |
0.000 |
0.000 |
-16.324 |
|
Traceless |
| x | y | z |
x |
-0.727 |
0.000 |
0.000 |
y |
0.000 |
-0.727 |
0.000 |
z |
0.000 |
0.000 |
1.454 |
|
Polar |
3z2-r2 | 2.908 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.383 |
0.000 |
0.000 |
y |
0.000 |
10.383 |
0.000 |
z |
0.000 |
0.000 |
8.106 |
<r2> (average value of r
2) Å
2
<r2> |
23.561 |
(<r2>)1/2 |
4.854 |