Jump to
S2C1
Energy calculated at PBEPBE/6-31G(2df,p)
| hartrees |
Energy at 0K | -62.041136 |
Energy at 298.15K | |
HF Energy | -62.041136 |
Nuclear repulsion energy | 5.870178 |
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 PBEPBE/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
0.000 |
0.000 |
-1.325 |
N2 |
0.000 |
0.000 |
0.568 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.342 |
|
|
|
2 |
N |
-0.342 |
|
|
|
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 |
-5.686 |
5.686 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.365 |
0.000 |
0.000 |
y |
0.000 |
-9.365 |
0.000 |
z |
0.000 |
0.000 |
-4.135 |
|
Traceless |
| x | y | z |
x |
-2.615 |
0.000 |
0.000 |
y |
0.000 |
-2.615 |
0.000 |
z |
0.000 |
0.000 |
5.230 |
|
Polar |
3z2-r2 | 10.459 |
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 |
5.367 |
0.000 |
0.000 |
y |
0.000 |
5.367 |
0.000 |
z |
0.000 |
0.000 |
10.183 |
<r2> (average value of r
2) Å
2
<r2> |
12.286 |
(<r2>)1/2 |
3.505 |
Jump to
S1C1
Energy calculated at PBEPBE/6-31G(2df,p)
| hartrees |
Energy at 0K | -61.967601 |
Energy at 298.15K | -61.967574 |
Nuclear repulsion energy | 5.976823 |
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 PBEPBE/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
0.000 |
0.000 |
-1.302 |
N2 |
0.000 |
0.000 |
0.558 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.292 |
|
|
|
2 |
N |
-0.292 |
|
|
|
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 |
-5.717 |
5.717 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.508 |
0.000 |
0.000 |
y |
0.000 |
-12.165 |
0.000 |
z |
0.000 |
0.000 |
-3.514 |
|
Traceless |
| x | y | z |
x |
0.332 |
0.000 |
0.000 |
y |
0.000 |
-6.654 |
0.000 |
z |
0.000 |
0.000 |
6.322 |
|
Polar |
3z2-r2 | 12.644 |
x2-y2 | 4.657 |
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 |
2.770 |
0.000 |
0.000 |
y |
0.000 |
6.053 |
0.000 |
z |
0.000 |
0.000 |
5.421 |
<r2> (average value of r
2) Å
2
<r2> |
12.087 |
(<r2>)1/2 |
3.477 |