Title: | N2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10088 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | N2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Heptane |
Eps= 1.911300 | |
Eps(inf)= 1.925989 |
Energy | Value | Units |
---|---|---|
SCF Done: | -109.452344644 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-11.4540 | -10.0594 | -9.9929 | -0.3629 | 0.1817 | 0.0445 |
Energy | Value | Units |
---|---|---|
SCF Done: | -109.452344644 | Eh |
Zero-point correction | 0.005418 | Eh |
Thermal correction to Energy | 0.007778 | Eh |
Thermal correction to Enthalpy | 0.008723 | Eh |
Thermal correction to Gibbs Free Energy | -0.013045 | Eh |
Sum of electronic and zero-point Energies | -109.446927 | Eh |
Sum of electronic and thermal Energies | -109.444566 | Eh |
Sum of electronic and thermal Enthalpies | -109.443622 | Eh |
Sum of electronic and thermal Free Energies | -109.465389 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-11.4540 | -10.0594 | -9.9929 | -0.3629 | 0.1817 | 0.0445 |