Jump to
S2C1
Energy calculated at BLYP/6-31G*
| hartrees |
Energy at 0K | -297.027945 |
Energy at 298.15K | -297.027892 |
HF Energy | -297.027945 |
Nuclear repulsion energy | 26.608146 |
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/6-31G*
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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.324 |
|
|
|
2 |
N |
-0.324 |
|
|
|
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 |
2.288 |
2.288 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.850 |
0.000 |
0.000 |
y |
0.000 |
-18.694 |
0.000 |
z |
0.000 |
0.000 |
-20.341 |
|
Traceless |
| x | y | z |
x |
3.667 |
0.000 |
0.000 |
y |
0.000 |
-0.598 |
0.000 |
z |
0.000 |
0.000 |
-3.069 |
|
Polar |
3z2-r2 | -6.138 |
x2-y2 | 2.844 |
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 |
4.663 |
0.000 |
0.000 |
y |
0.000 |
8.593 |
0.000 |
z |
0.000 |
0.000 |
8.068 |
<r2> (average value of r
2) Å
2
<r2> |
26.329 |
(<r2>)1/2 |
5.131 |
Jump to
S1C1
Energy calculated at BLYP/6-31G*
| hartrees |
Energy at 0K | -296.954796 |
Energy at 298.15K | -296.954676 |
HF Energy | -296.954796 |
Nuclear repulsion energy | 24.553236 |
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/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.668 |
N2 |
0.000 |
0.000 |
-1.241 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.248 |
|
|
|
2 |
N |
-0.248 |
|
|
|
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 |
0.803 |
0.803 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.087 |
0.000 |
0.000 |
y |
0.000 |
-19.070 |
0.000 |
z |
0.000 |
0.000 |
-23.940 |
|
Traceless |
| x | y | z |
x |
6.418 |
0.000 |
0.000 |
y |
0.000 |
0.444 |
0.000 |
z |
0.000 |
0.000 |
-6.862 |
|
Polar |
3z2-r2 | -13.723 |
x2-y2 | 3.983 |
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 |
4.663 |
0.000 |
0.000 |
y |
0.000 |
8.593 |
0.000 |
z |
0.000 |
0.000 |
8.068 |
<r2> (average value of r
2) Å
2
<r2> |
29.597 |
(<r2>)1/2 |
5.440 |