Title: | H_R |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32200 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Villar-Yanez, Alba |
Formula: | C37H45NO4PAg |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBE1PBE - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2278.68959664 | Eh |
X | Y | Z | Total |
---|---|---|---|
-14.9220 | -5.9349 | 4.5731 | 16.6974 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-278.2468 | -287.2624 | -270.6019 | -27.7228 | 18.3429 | 9.7757 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2278.68959664 | Eh |
Zero-point correction | 0.757855 | Eh |
Thermal correction to Energy | 0.801179 | Eh |
Thermal correction to Enthalpy | 0.802124 | Eh |
Thermal correction to Gibbs Free Energy | 0.675875 | Eh |
Sum of electronic and zero-point Energies | -2277.931742 | Eh |
Sum of electronic and thermal Energies | -2277.888417 | Eh |
Sum of electronic and thermal Enthalpies | -2277.887473 | Eh |
Sum of electronic and thermal Free Energies | -2278.013722 | Eh |
X | Y | Z | Total |
---|---|---|---|
-14.9220 | -5.9350 | 4.5731 | 16.6975 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-278.2468 | -287.2624 | -270.6019 | -27.7229 | 18.3429 | 9.7757 |