Title: | Int-VII_Me |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59198 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Sciortino, Giuseppe |
Formula: | C10H18ClNO8SV |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 4 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1978.69901659 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.1568 | 2.4740 | 0.3150 | 11.4321 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-172.5126 | -117.1580 | -159.5215 | 4.3269 | -13.6529 | 8.4016 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1978.69901659 | Eh |
Zero-point correction | 0.292625 | Eh |
Thermal correction to Energy | 0.321186 | Eh |
Thermal correction to Enthalpy | 0.322130 | Eh |
Thermal correction to Gibbs Free Energy | 0.229621 | Eh |
Sum of electronic and zero-point Energies | -1978.406392 | Eh |
Sum of electronic and thermal Energies | -1978.377830 | Eh |
Sum of electronic and thermal Enthalpies | -1978.376886 | Eh |
Sum of electronic and thermal Free Energies | -1978.469396 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.1568 | 2.4740 | 0.3150 | 11.4321 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-172.5126 | -117.1580 | -159.5215 | 4.3269 | -13.6529 | 8.4016 |