Jump to
S2C1
Energy calculated at HF/CEP-31G
| hartrees |
Energy at 0K | -9.815984 |
Energy at 298.15K | |
HF Energy | -9.815984 |
Nuclear repulsion energy | 0.487252 |
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-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
0.000 |
0.000 |
-3.801 |
N2 |
0.000 |
0.000 |
1.629 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
-0.002 |
|
|
|
2 |
N |
0.002 |
|
|
|
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 |
0.029 |
0.029 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.340 |
0.000 |
0.000 |
y |
0.000 |
-13.340 |
0.000 |
z |
0.000 |
0.000 |
-13.508 |
|
Traceless |
| x | y | z |
x |
0.084 |
0.000 |
0.000 |
y |
0.000 |
0.084 |
0.000 |
z |
0.000 |
0.000 |
-0.168 |
|
Polar |
3z2-r2 | -0.336 |
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 |
25.565 |
0.000 |
0.000 |
y |
0.000 |
25.565 |
0.000 |
z |
0.000 |
0.000 |
26.050 |
<r2> (average value of r
2) Å
2
<r2> |
36.085 |
(<r2>)1/2 |
6.007 |
Jump to
S1C1
Energy calculated at HF/CEP-31G
| hartrees |
Energy at 0K | -9.706078 |
Energy at 298.15K | -9.706035 |
Nuclear repulsion energy | 1.346030 |
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-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
0.000 |
0.000 |
-1.376 |
N2 |
0.000 |
0.000 |
0.590 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.575 |
|
|
|
2 |
N |
-0.575 |
|
|
|
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 |
-7.653 |
7.653 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.857 |
0.000 |
0.000 |
y |
0.000 |
-11.045 |
0.000 |
z |
0.000 |
0.000 |
-2.406 |
|
Traceless |
| x | y | z |
x |
-0.131 |
0.000 |
0.000 |
y |
0.000 |
-6.413 |
0.000 |
z |
0.000 |
0.000 |
6.545 |
|
Polar |
3z2-r2 | 13.089 |
x2-y2 | 4.188 |
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 |
1.401 |
0.000 |
0.000 |
y |
0.000 |
2.659 |
0.000 |
z |
0.000 |
0.000 |
2.862 |
<r2> (average value of r
2) Å
2
<r2> |
7.860 |
(<r2>)1/2 |
2.804 |