Jump to
S2C1
Energy calculated at B3LYP/aug-cc-pVQZ
| hartrees |
Energy at 0K | -297.101147 |
Energy at 298.15K | -297.101101 |
HF Energy | -297.101147 |
Nuclear repulsion energy | 26.862157 |
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/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.627 |
N2 |
0.000 |
0.000 |
-1.165 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.500 |
|
|
|
2 |
N |
-0.500 |
|
|
|
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 |
2.889 |
2.889 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.994 |
0.000 |
0.000 |
y |
0.000 |
-18.598 |
0.000 |
z |
0.000 |
0.000 |
-20.752 |
|
Traceless |
| x | y | z |
x |
3.682 |
0.000 |
0.000 |
y |
0.000 |
-0.225 |
0.000 |
z |
0.000 |
0.000 |
-3.457 |
|
Polar |
3z2-r2 | -6.913 |
x2-y2 | 2.604 |
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 |
5.899 |
0.000 |
0.000 |
y |
0.000 |
14.376 |
0.000 |
z |
0.000 |
0.000 |
9.962 |
<r2> (average value of r
2) Å
2
<r2> |
26.145 |
(<r2>)1/2 |
5.113 |
Jump to
S1C1
Energy calculated at B3LYP/aug-cc-pVQZ
| hartrees |
Energy at 0K | -297.059037 |
Energy at 298.15K | -297.059048 |
Nuclear repulsion energy | 28.754431 |
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/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.586 |
N2 |
0.000 |
0.000 |
-1.089 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.495 |
|
|
|
2 |
N |
-0.495 |
|
|
|
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 |
4.814 |
4.814 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.982 |
0.000 |
0.000 |
y |
0.000 |
-17.982 |
0.000 |
z |
0.000 |
0.000 |
-16.268 |
|
Traceless |
| x | y | z |
x |
-0.857 |
0.000 |
0.000 |
y |
0.000 |
-0.857 |
0.000 |
z |
0.000 |
0.000 |
1.714 |
|
Polar |
3z2-r2 | 3.429 |
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 |
11.609 |
0.000 |
0.000 |
y |
0.000 |
11.609 |
0.000 |
z |
0.000 |
0.000 |
9.337 |
<r2> (average value of r
2) Å
2
<r2> |
23.636 |
(<r2>)1/2 |
4.862 |