Title: | Py2a |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216870 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Sanjosé-Orduna, Jesus |
Formula: | C19H29NO4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 2 |
Full point group | C1 | NOp | 1 |
Model: | C-PCM |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1096.70761311 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5665 | -0.8273 | -3.5312 | 4.4430 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.1344 | -134.1687 | -135.3169 | 4.7450 | 12.5791 | -16.7422 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1096.70761311 | Eh |
Zero-point correction | 0.466029 | Eh |
Thermal correction to Energy | 0.490492 | Eh |
Thermal correction to Enthalpy | 0.491436 | Eh |
Thermal correction to Gibbs Free Energy | 0.406736 | Eh |
Sum of electronic and zero-point Energies | -1096.241584 | Eh |
Sum of electronic and thermal Energies | -1096.217121 | Eh |
Sum of electronic and thermal Enthalpies | -1096.216177 | Eh |
Sum of electronic and thermal Free Energies | -1096.300877 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5665 | -0.8273 | -3.5312 | 4.4430 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.1344 | -134.1687 | -135.3169 | 4.7450 | 12.5791 | -16.7422 |