Jump to
S2C1
Energy calculated at LSDA/6-31+G**
| hartrees |
Energy at 0K | -295.927675 |
Energy at 298.15K | -295.927642 |
HF Energy | -295.927675 |
Nuclear repulsion energy | 27.004695 |
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/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.624 |
N2 |
0.000 |
0.000 |
-1.159 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.300 |
|
|
|
2 |
N |
-0.300 |
|
|
|
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 |
3.110 |
3.110 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.955 |
0.000 |
0.000 |
y |
0.000 |
-18.778 |
0.000 |
z |
0.000 |
0.000 |
-20.638 |
|
Traceless |
| x | y | z |
x |
3.754 |
0.000 |
0.000 |
y |
0.000 |
-0.481 |
0.000 |
z |
0.000 |
0.000 |
-3.272 |
|
Polar |
3z2-r2 | -6.544 |
x2-y2 | 2.823 |
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 |
4.746 |
0.000 |
0.000 |
y |
0.000 |
7.283 |
0.000 |
z |
0.000 |
0.000 |
9.503 |
<r2> (average value of r
2) Å
2
<r2> |
25.996 |
(<r2>)1/2 |
5.099 |
Jump to
S1C1
Energy calculated at LSDA/6-31+G**
| hartrees |
Energy at 0K | -295.906030 |
Energy at 298.15K | -295.906048 |
Nuclear repulsion energy | 28.832385 |
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/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.585 |
N2 |
0.000 |
0.000 |
-1.086 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.393 |
|
|
|
2 |
N |
-0.393 |
|
|
|
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 |
4.893 |
4.893 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.137 |
0.000 |
0.000 |
y |
0.000 |
-18.137 |
0.000 |
z |
0.000 |
0.000 |
-15.977 |
|
Traceless |
| x | y | z |
x |
-1.080 |
0.000 |
0.000 |
y |
0.000 |
-1.080 |
0.000 |
z |
0.000 |
0.000 |
2.160 |
|
Polar |
3z2-r2 | 4.320 |
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 |
6.869 |
0.000 |
0.000 |
y |
0.000 |
6.869 |
0.000 |
z |
0.000 |
0.000 |
8.892 |
<r2> (average value of r
2) Å
2
<r2> |
23.571 |
(<r2>)1/2 |
4.855 |