Jump to
S2C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -296.987128 |
Energy at 298.15K | -296.987046 |
HF Energy | -296.987128 |
Nuclear repulsion energy | 25.740186 |
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 mPW1PW91/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.655 |
N2 |
0.000 |
0.000 |
-1.216 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.477 |
|
|
|
2 |
N |
-0.477 |
|
|
|
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 |
2.415 |
2.415 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.837 |
0.000 |
0.000 |
y |
0.000 |
-18.718 |
0.000 |
z |
0.000 |
0.000 |
-21.401 |
|
Traceless |
| x | y | z |
x |
4.223 |
0.000 |
0.000 |
y |
0.000 |
-0.100 |
0.000 |
z |
0.000 |
0.000 |
-4.124 |
|
Polar |
3z2-r2 | -8.247 |
x2-y2 | 2.882 |
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 |
4.758 |
0.000 |
0.000 |
y |
0.000 |
-24.359 |
0.000 |
z |
0.000 |
0.000 |
8.819 |
<r2> (average value of r
2) Å
2
<r2> |
27.574 |
(<r2>)1/2 |
5.251 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -296.934867 |
Energy at 298.15K | -296.934862 |
Nuclear repulsion energy | 27.901593 |
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 mPW1PW91/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.604 |
N2 |
0.000 |
0.000 |
-1.122 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.554 |
|
|
|
2 |
N |
-0.554 |
|
|
|
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 |
4.314 |
4.314 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.002 |
0.000 |
0.000 |
y |
0.000 |
-18.002 |
0.000 |
z |
0.000 |
0.000 |
-16.726 |
|
Traceless |
| x | y | z |
x |
-0.638 |
0.000 |
0.000 |
y |
0.000 |
-0.638 |
0.000 |
z |
0.000 |
0.000 |
1.275 |
|
Polar |
3z2-r2 | 2.551 |
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 |
11.951 |
0.000 |
0.000 |
y |
0.000 |
11.951 |
0.000 |
z |
0.000 |
0.000 |
7.898 |
<r2> (average value of r
2) Å
2
<r2> |
24.531 |
(<r2>)1/2 |
4.953 |