Jump to
S2C1
Energy calculated at HF/SDD
| hartrees |
Energy at 0K | -296.251215 |
Energy at 298.15K | -296.251114 |
HF Energy | -296.251215 |
Nuclear repulsion energy | 25.457552 |
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 HF/SDD
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.662 |
N2 |
0.000 |
0.000 |
-1.230 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.620 |
|
|
|
2 |
N |
-0.620 |
|
|
|
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 |
2.103 |
2.103 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.861 |
0.000 |
0.000 |
y |
0.000 |
-16.012 |
0.000 |
z |
0.000 |
0.000 |
-22.986 |
|
Traceless |
| x | y | z |
x |
0.638 |
0.000 |
0.000 |
y |
0.000 |
4.912 |
0.000 |
z |
0.000 |
0.000 |
-5.550 |
|
Polar |
3z2-r2 | -11.100 |
x2-y2 | -2.849 |
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 |
3.040 |
0.000 |
0.000 |
y |
0.000 |
5.358 |
0.000 |
z |
0.000 |
0.000 |
8.789 |
<r2> (average value of r
2) Å
2
<r2> |
28.326 |
(<r2>)1/2 |
5.322 |
Jump to
S1C1
Energy calculated at HF/SDD
| hartrees |
Energy at 0K | -296.142186 |
Energy at 298.15K | -296.142110 |
Nuclear repulsion energy | 26.801500 |
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 HF/SDD
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 |
-1.168 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.742 |
|
|
|
2 |
N |
-0.742 |
|
|
|
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 |
3.927 |
3.927 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.931 |
0.000 |
0.000 |
y |
0.000 |
-17.931 |
0.000 |
z |
0.000 |
0.000 |
-19.055 |
|
Traceless |
| x | y | z |
x |
0.562 |
0.000 |
0.000 |
y |
0.000 |
0.562 |
0.000 |
z |
0.000 |
0.000 |
-1.124 |
|
Polar |
3z2-r2 | -2.248 |
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 |
-0.043 |
0.000 |
0.000 |
y |
0.000 |
-0.043 |
0.000 |
z |
0.000 |
0.000 |
8.747 |
<r2> (average value of r
2) Å
2
<r2> |
26.122 |
(<r2>)1/2 |
5.111 |