Jump to
S2C1
Energy calculated at HF/3-21G*
| hartrees |
Energy at 0K | -294.703282 |
Energy at 298.15K | -294.703232 |
HF Energy | -294.703282 |
Nuclear repulsion energy | 26.269542 |
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/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.642 |
N2 |
0.000 |
0.000 |
-1.192 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.377 |
|
|
|
2 |
N |
-0.377 |
|
|
|
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 |
0.685 |
0.685 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.747 |
0.000 |
0.000 |
y |
0.000 |
-16.141 |
0.000 |
z |
0.000 |
0.000 |
-22.181 |
|
Traceless |
| x | y | z |
x |
0.413 |
0.000 |
0.000 |
y |
0.000 |
4.324 |
0.000 |
z |
0.000 |
0.000 |
-4.737 |
|
Polar |
3z2-r2 | -9.474 |
x2-y2 | -2.607 |
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 |
3.732 |
0.000 |
0.000 |
y |
0.000 |
5.729 |
0.000 |
z |
0.000 |
0.000 |
7.684 |
<r2> (average value of r
2) Å
2
<r2> |
27.171 |
(<r2>)1/2 |
5.213 |
Jump to
S1C1
Energy calculated at HF/3-21G*
| hartrees |
Energy at 0K | -294.596741 |
Energy at 298.15K | -294.596728 |
Nuclear repulsion energy | 27.844990 |
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/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.605 |
N2 |
0.000 |
0.000 |
-1.124 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.447 |
|
|
|
2 |
N |
-0.447 |
|
|
|
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 |
2.376 |
2.376 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.717 |
0.000 |
0.000 |
y |
0.000 |
-17.717 |
0.000 |
z |
0.000 |
0.000 |
-18.197 |
|
Traceless |
| x | y | z |
x |
0.240 |
0.000 |
0.000 |
y |
0.000 |
0.240 |
0.000 |
z |
0.000 |
0.000 |
-0.479 |
|
Polar |
3z2-r2 | -0.959 |
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 |
-1.277 |
0.000 |
0.000 |
y |
0.000 |
-1.277 |
0.000 |
z |
0.000 |
0.000 |
8.496 |
<r2> (average value of r
2) Å
2
<r2> |
24.774 |
(<r2>)1/2 |
4.977 |