Jump to
S2C1
Energy calculated at LSDA/6-31G
| hartrees |
Energy at 0K | -295.896043 |
Energy at 298.15K | -295.895984 |
Nuclear repulsion energy | 26.153127 |
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 LSDA/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.644 |
N2 |
0.000 |
0.000 |
-1.197 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G
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 |
2.517 |
2.517 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.891 |
0.000 |
0.000 |
y |
0.000 |
-18.882 |
0.000 |
z |
0.000 |
0.000 |
-20.930 |
|
Traceless |
| x | y | z |
x |
4.015 |
0.000 |
0.000 |
y |
0.000 |
-0.471 |
0.000 |
z |
0.000 |
0.000 |
-3.544 |
|
Polar |
3z2-r2 | -7.088 |
x2-y2 | 2.991 |
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 |
4.412 |
0.000 |
0.000 |
y |
0.000 |
7.664 |
0.000 |
z |
0.000 |
0.000 |
8.089 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |
Jump to
S1C1
Energy calculated at LSDA/6-31G
| hartrees |
Energy at 0K | -295.871878 |
Energy at 298.15K | -295.871884 |
Nuclear repulsion energy | 28.151535 |
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 LSDA/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.599 |
N2 |
0.000 |
0.000 |
-1.112 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.483 |
|
|
|
2 |
N |
-0.483 |
|
|
|
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 |
4.219 |
4.219 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.196 |
0.000 |
0.000 |
y |
0.000 |
-18.196 |
0.000 |
z |
0.000 |
0.000 |
-16.389 |
|
Traceless |
| x | y | z |
x |
-0.904 |
0.000 |
0.000 |
y |
0.000 |
-0.904 |
0.000 |
z |
0.000 |
0.000 |
1.807 |
|
Polar |
3z2-r2 | 3.614 |
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 |
6.887 |
0.000 |
0.000 |
y |
0.000 |
6.887 |
0.000 |
z |
0.000 |
0.000 |
7.212 |
<r2> (average value of r
2) Å
2
<r2> |
24.302 |
(<r2>)1/2 |
4.930 |