Title: | G32_G89_OOH-92 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193303 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mates Torres, Eric |
Formula: | C 46 H 19 N 2 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2023.69133122 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7359 | 0.0339 | -2.1603 | 2.2825 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-223.1045 | -198.5588 | -290.4175 | -49.2742 | 14.1806 | 7.3004 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2023.69133122 | Eh |
Zero-point correction | 0.516868 | Eh |
Thermal correction to Energy | 0.547147 | Eh |
Thermal correction to Enthalpy | 0.548091 | Eh |
Thermal correction to Gibbs Free Energy | 0.458797 | Eh |
Sum of electronic and zero-point Energies | -2023.174463 | Eh |
Sum of electronic and thermal Energies | -2023.144185 | Eh |
Sum of electronic and thermal Enthalpies | -2023.143241 | Eh |
Sum of electronic and thermal Free Energies | -2023.232534 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7359 | 0.0339 | -2.1603 | 2.2825 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-223.1045 | -198.5588 | -290.4175 | -49.2742 | 14.1806 | 7.3004 |