Title: | P12_P109_OOH-52 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193352 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mates Torres, Eric |
Formula: | C 46 H 17 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: | -2022.51609577 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2004 | 3.1191 | -2.9640 | 4.8328 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-289.6780 | -189.0567 | -293.4354 | 23.7728 | -4.9879 | 9.6567 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2022.51609577 | Eh |
Zero-point correction | 0.496179 | Eh |
Thermal correction to Energy | 0.525766 | Eh |
Thermal correction to Enthalpy | 0.526710 | Eh |
Thermal correction to Gibbs Free Energy | 0.439461 | Eh |
Sum of electronic and zero-point Energies | -2022.019917 | Eh |
Sum of electronic and thermal Energies | -2021.990330 | Eh |
Sum of electronic and thermal Enthalpies | -2021.989386 | Eh |
Sum of electronic and thermal Free Energies | -2022.076634 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2004 | 3.1190 | -2.9640 | 4.8327 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-289.6780 | -189.0567 | -293.4354 | 23.7728 | -4.9879 | 9.6567 |