Jump to
S2C1
Energy calculated at HF/CEP-121G*
| hartrees |
Energy at 0K | -11.512250 |
Energy at 298.15K | -11.512178 |
HF Energy | -11.512250 |
Nuclear repulsion energy | 4.310813 |
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 HF/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.644 |
N2 |
0.000 |
0.000 |
-1.197 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.371 |
|
|
|
2 |
N |
-0.371 |
|
|
|
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 |
1.618 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.172 |
0.000 |
0.000 |
y |
0.000 |
-14.482 |
0.000 |
z |
0.000 |
0.000 |
-20.143 |
|
Traceless |
| x | y | z |
x |
0.141 |
0.000 |
0.000 |
y |
0.000 |
4.175 |
0.000 |
z |
0.000 |
0.000 |
-4.316 |
|
Polar |
3z2-r2 | -8.632 |
x2-y2 | -2.690 |
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 |
4.334 |
0.000 |
0.000 |
y |
0.000 |
5.752 |
0.000 |
z |
0.000 |
0.000 |
8.698 |
<r2> (average value of r
2) Å
2
<r2> |
19.192 |
(<r2>)1/2 |
4.381 |
Jump to
S1C1
Energy calculated at HF/CEP-121G*
| hartrees |
Energy at 0K | -11.405175 |
Energy at 298.15K | -11.405130 |
Nuclear repulsion energy | 4.551867 |
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 HF/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.610 |
N2 |
0.000 |
0.000 |
-1.133 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.488 |
|
|
|
2 |
N |
-0.488 |
|
|
|
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 |
3.557 |
3.557 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.195 |
0.000 |
0.000 |
y |
0.000 |
-16.195 |
0.000 |
z |
0.000 |
0.000 |
-15.812 |
|
Traceless |
| x | y | z |
x |
-0.191 |
0.000 |
0.000 |
y |
0.000 |
-0.191 |
0.000 |
z |
0.000 |
0.000 |
0.382 |
|
Polar |
3z2-r2 | 0.765 |
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 |
1.220 |
0.000 |
0.000 |
y |
0.000 |
1.220 |
0.000 |
z |
0.000 |
0.000 |
9.585 |
<r2> (average value of r
2) Å
2
<r2> |
17.577 |
(<r2>)1/2 |
4.192 |