Title: | Int-XI |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59220 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Sciortino, Giuseppe |
Formula: | C8H16HeNO7 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
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: | -1365.27624988 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3230 | -13.9613 | 0.1981 | 13.9664 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-111.0940 | -108.7529 | -123.5153 | -23.2434 | 1.0422 | 2.9781 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1365.27624988 | Eh |
Zero-point correction | 0.246908 | Eh |
Thermal correction to Energy | 0.268034 | Eh |
Thermal correction to Enthalpy | 0.268979 | Eh |
Thermal correction to Gibbs Free Energy | 0.195190 | Eh |
Sum of electronic and zero-point Energies | -1365.029342 | Eh |
Sum of electronic and thermal Energies | -1365.008216 | Eh |
Sum of electronic and thermal Enthalpies | -1365.007271 | Eh |
Sum of electronic and thermal Free Energies | -1365.081060 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3230 | -13.9613 | 0.1981 | 13.9664 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-111.0940 | -108.7529 | -123.5153 | -23.2434 | 1.0422 | 2.9781 |