Jump to
S2C1
Energy calculated at mPW1PW91/3-21G*
| hartrees |
Energy at 0K | -295.439845 |
Energy at 298.15K | -295.439807 |
HF Energy | -295.439845 |
Nuclear repulsion energy | 26.606064 |
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 mPW1PW91/3-21G*
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 |
-1.176 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.302 |
|
|
|
2 |
N |
-0.302 |
|
|
|
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 |
1.571 |
1.571 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.901 |
0.000 |
0.000 |
y |
0.000 |
-18.646 |
0.000 |
z |
0.000 |
0.000 |
-20.771 |
|
Traceless |
| x | y | z |
x |
3.808 |
0.000 |
0.000 |
y |
0.000 |
-0.310 |
0.000 |
z |
0.000 |
0.000 |
-3.498 |
|
Polar |
3z2-r2 | -6.996 |
x2-y2 | 2.745 |
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 |
4.969 |
0.000 |
0.000 |
y |
0.000 |
62.474 |
0.000 |
z |
0.000 |
0.000 |
8.355 |
<r2> (average value of r
2) Å
2
<r2> |
26.422 |
(<r2>)1/2 |
5.140 |
Jump to
S1C1
Energy calculated at mPW1PW91/3-21G*
| hartrees |
Energy at 0K | -295.392312 |
Energy at 298.15K | -295.392329 |
Nuclear repulsion energy | 28.515530 |
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 mPW1PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.591 |
N2 |
0.000 |
0.000 |
-1.098 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.320 |
|
|
|
2 |
N |
-0.320 |
|
|
|
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 |
3.546 |
3.546 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.968 |
0.000 |
0.000 |
y |
0.000 |
-17.968 |
0.000 |
z |
0.000 |
0.000 |
-16.452 |
|
Traceless |
| x | y | z |
x |
-0.758 |
0.000 |
0.000 |
y |
0.000 |
-0.758 |
0.000 |
z |
0.000 |
0.000 |
1.516 |
|
Polar |
3z2-r2 | 3.032 |
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 |
9.768 |
0.000 |
0.000 |
y |
0.000 |
9.768 |
0.000 |
z |
0.000 |
0.000 |
7.479 |
<r2> (average value of r
2) Å
2
<r2> |
23.883 |
(<r2>)1/2 |
4.887 |