Jump to
S2C1
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -297.091058 |
Energy at 298.15K | -297.091011 |
HF Energy | -297.091058 |
Nuclear repulsion energy | 26.772121 |
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/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.630 |
N2 |
0.000 |
0.000 |
-1.169 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.293 |
|
|
|
2 |
N |
-0.293 |
|
|
|
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 |
2.627 |
2.627 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.916 |
0.000 |
0.000 |
y |
0.000 |
-18.541 |
0.000 |
z |
0.000 |
0.000 |
-20.444 |
|
Traceless |
| x | y | z |
x |
3.577 |
0.000 |
0.000 |
y |
0.000 |
-0.361 |
0.000 |
z |
0.000 |
0.000 |
-3.216 |
|
Polar |
3z2-r2 | -6.432 |
x2-y2 | 2.625 |
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 |
5.447 |
0.000 |
0.000 |
y |
0.000 |
15.219 |
0.000 |
z |
0.000 |
0.000 |
9.077 |
<r2> (average value of r
2) Å
2
<r2> |
26.151 |
(<r2>)1/2 |
5.114 |
Jump to
S1C1
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -297.048273 |
Energy at 298.15K | -297.048283 |
Nuclear repulsion energy | 28.656979 |
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/cc-pVTZ
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 |
-1.092 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.345 |
|
|
|
2 |
N |
-0.345 |
|
|
|
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 |
4.500 |
4.500 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.951 |
0.000 |
0.000 |
y |
0.000 |
-17.951 |
0.000 |
z |
0.000 |
0.000 |
-15.978 |
|
Traceless |
| x | y | z |
x |
-0.986 |
0.000 |
0.000 |
y |
0.000 |
-0.986 |
0.000 |
z |
0.000 |
0.000 |
1.973 |
|
Polar |
3z2-r2 | 3.945 |
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 |
11.533 |
0.000 |
0.000 |
y |
0.000 |
11.533 |
0.000 |
z |
0.000 |
0.000 |
8.512 |
<r2> (average value of r
2) Å
2
<r2> |
23.649 |
(<r2>)1/2 |
4.863 |