Jump to
S2C1
Energy calculated at B3LYP/CEP-121G*
| hartrees |
Energy at 0K | -11.781314 |
Energy at 298.15K | -11.781255 |
HF Energy | -11.781314 |
Nuclear repulsion energy | 4.376199 |
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 B3LYP/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.635 |
N2 |
0.000 |
0.000 |
-1.179 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.308 |
|
|
|
2 |
N |
-0.308 |
|
|
|
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 |
2.526 |
2.526 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.252 |
0.000 |
0.000 |
y |
0.000 |
-17.006 |
0.000 |
z |
0.000 |
0.000 |
-19.157 |
|
Traceless |
| x | y | z |
x |
3.830 |
0.000 |
0.000 |
y |
0.000 |
-0.301 |
0.000 |
z |
0.000 |
0.000 |
-3.528 |
|
Polar |
3z2-r2 | -7.056 |
x2-y2 | 2.754 |
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 |
5.089 |
0.000 |
0.000 |
y |
0.000 |
-12.865 |
0.000 |
z |
0.000 |
0.000 |
9.230 |
<r2> (average value of r
2) Å
2
<r2> |
18.655 |
(<r2>)1/2 |
4.319 |
Jump to
S1C1
Energy calculated at B3LYP/CEP-121G*
| hartrees |
Energy at 0K | -11.734238 |
Energy at 298.15K | -11.734240 |
Nuclear repulsion energy | 4.681418 |
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 B3LYP/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.593 |
N2 |
0.000 |
0.000 |
-1.102 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.344 |
|
|
|
2 |
N |
-0.344 |
|
|
|
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 |
4.375 |
4.375 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.357 |
0.000 |
0.000 |
y |
0.000 |
-16.357 |
0.000 |
z |
0.000 |
0.000 |
-14.571 |
|
Traceless |
| x | y | z |
x |
-0.893 |
0.000 |
0.000 |
y |
0.000 |
-0.893 |
0.000 |
z |
0.000 |
0.000 |
1.786 |
|
Polar |
3z2-r2 | 3.573 |
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 |
16.300 |
0.000 |
0.000 |
y |
0.000 |
16.300 |
0.000 |
z |
0.000 |
0.000 |
8.428 |
<r2> (average value of r
2) Å
2
<r2> |
16.974 |
(<r2>)1/2 |
4.120 |