Jump to
S2C1
Energy calculated at BLYP/6-311G*
| hartrees |
Energy at 0K | -297.063670 |
Energy at 298.15K | -297.063619 |
HF Energy | -297.063670 |
Nuclear repulsion energy | 26.637226 |
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 BLYP/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.633 |
N2 |
0.000 |
0.000 |
-1.175 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.381 |
|
|
|
2 |
N |
-0.381 |
|
|
|
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 |
2.514 |
2.514 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.849 |
0.000 |
0.000 |
y |
0.000 |
-18.747 |
0.000 |
z |
0.000 |
0.000 |
-20.684 |
|
Traceless |
| x | y | z |
x |
3.866 |
0.000 |
0.000 |
y |
0.000 |
-0.481 |
0.000 |
z |
0.000 |
0.000 |
-3.386 |
|
Polar |
3z2-r2 | -6.772 |
x2-y2 | 2.898 |
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 |
4.633 |
0.000 |
0.000 |
y |
0.000 |
8.020 |
0.000 |
z |
0.000 |
0.000 |
8.271 |
<r2> (average value of r
2) Å
2
<r2> |
26.379 |
(<r2>)1/2 |
5.136 |
Jump to
S1C1
Energy calculated at BLYP/6-311G*
| hartrees |
Energy at 0K | -297.034606 |
Energy at 298.15K | -297.034614 |
Nuclear repulsion energy | 28.479669 |
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 BLYP/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.592 |
N2 |
0.000 |
0.000 |
-1.099 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.406 |
|
|
|
2 |
N |
-0.406 |
|
|
|
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 |
4.155 |
4.155 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.245 |
0.000 |
0.000 |
y |
0.000 |
-18.245 |
0.000 |
z |
0.000 |
0.000 |
-16.461 |
|
Traceless |
| x | y | z |
x |
-0.892 |
0.000 |
0.000 |
y |
0.000 |
-0.892 |
0.000 |
z |
0.000 |
0.000 |
1.784 |
|
Polar |
3z2-r2 | 3.568 |
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 |
7.440 |
0.000 |
0.000 |
y |
0.000 |
7.440 |
0.000 |
z |
0.000 |
0.000 |
7.518 |
<r2> (average value of r
2) Å
2
<r2> |
24.032 |
(<r2>)1/2 |
4.902 |