Jump to
S2C1
Energy calculated at LSDA/3-21G
| hartrees |
Energy at 0K | -294.300634 |
Energy at 298.15K | -294.300596 |
HF Energy | -294.300634 |
Nuclear repulsion energy | 26.346990 |
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/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.640 |
N2 |
0.000 |
0.000 |
-1.188 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.342 |
|
|
|
2 |
N |
-0.342 |
|
|
|
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 |
1.731 |
1.731 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.035 |
0.000 |
0.000 |
y |
0.000 |
-19.120 |
0.000 |
z |
0.000 |
0.000 |
-21.010 |
|
Traceless |
| x | y | z |
x |
4.030 |
0.000 |
0.000 |
y |
0.000 |
-0.598 |
0.000 |
z |
0.000 |
0.000 |
-3.433 |
|
Polar |
3z2-r2 | -6.865 |
x2-y2 | 3.086 |
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 |
4.495 |
0.000 |
0.000 |
y |
0.000 |
7.410 |
0.000 |
z |
0.000 |
0.000 |
7.567 |
<r2> (average value of r
2) Å
2
<r2> |
26.893 |
(<r2>)1/2 |
5.186 |
Jump to
S1C1
Energy calculated at LSDA/3-21G
| hartrees |
Energy at 0K | -294.339815 |
Energy at 298.15K | -294.339839 |
Nuclear repulsion energy | 28.680356 |
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/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.588 |
N2 |
0.000 |
0.000 |
-1.091 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.243 |
|
|
|
2 |
N |
-0.243 |
|
|
|
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 |
3.487 |
3.487 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.226 |
0.000 |
0.000 |
y |
0.000 |
-18.226 |
0.000 |
z |
0.000 |
0.000 |
-16.157 |
|
Traceless |
| x | y | z |
x |
-1.034 |
0.000 |
0.000 |
y |
0.000 |
-1.034 |
0.000 |
z |
0.000 |
0.000 |
2.069 |
|
Polar |
3z2-r2 | 4.137 |
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 |
6.239 |
0.000 |
0.000 |
y |
0.000 |
6.239 |
0.000 |
z |
0.000 |
0.000 |
6.754 |
<r2> (average value of r
2) Å
2
<r2> |
23.780 |
(<r2>)1/2 |
4.876 |