Jump to
S2C1
Energy calculated at LSDA/aug-cc-pVDZ
| hartrees |
Energy at 0K | -295.941396 |
Energy at 298.15K | -295.941353 |
HF Energy | -295.941396 |
Nuclear repulsion energy | 26.745984 |
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/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.630 |
N2 |
0.000 |
0.000 |
-1.170 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.491 |
|
|
|
2 |
N |
-0.491 |
|
|
|
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 |
3.077 |
3.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.130 |
0.000 |
0.000 |
y |
0.000 |
-18.966 |
0.000 |
z |
0.000 |
0.000 |
-20.285 |
|
Traceless |
| x | y | z |
x |
3.495 |
0.000 |
0.000 |
y |
0.000 |
-0.759 |
0.000 |
z |
0.000 |
0.000 |
-2.736 |
|
Polar |
3z2-r2 | -5.473 |
x2-y2 | 2.836 |
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 |
5.722 |
0.000 |
0.000 |
y |
0.000 |
8.246 |
0.000 |
z |
0.000 |
0.000 |
9.569 |
<r2> (average value of r
2) Å
2
<r2> |
26.280 |
(<r2>)1/2 |
5.126 |
Jump to
S1C1
Energy calculated at LSDA/aug-cc-pVDZ
| hartrees |
Energy at 0K | -295.917706 |
Energy at 298.15K | -295.917718 |
Nuclear repulsion energy | 28.631755 |
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/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.589 |
N2 |
0.000 |
0.000 |
-1.093 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.625 |
|
|
|
2 |
N |
-0.625 |
|
|
|
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 |
4.860 |
4.860 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.342 |
0.000 |
0.000 |
y |
0.000 |
-18.342 |
0.000 |
z |
0.000 |
0.000 |
-15.705 |
|
Traceless |
| x | y | z |
x |
-1.319 |
0.000 |
0.000 |
y |
0.000 |
-1.319 |
0.000 |
z |
0.000 |
0.000 |
2.637 |
|
Polar |
3z2-r2 | 5.274 |
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 |
8.274 |
0.000 |
0.000 |
y |
0.000 |
8.274 |
0.000 |
z |
0.000 |
0.000 |
8.946 |
<r2> (average value of r
2) Å
2
<r2> |
23.778 |
(<r2>)1/2 |
4.876 |