Title: | P12_P109_OOH-17 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193361 |
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: | -2022.56379710 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3393 | 3.6771 | -1.6372 | 4.2421 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-288.6126 | -226.1831 | -285.6126 | 26.6651 | 8.9890 | 14.1167 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2022.56379710 | Eh |
Zero-point correction | 0.495081 | Eh |
Thermal correction to Energy | 0.524875 | Eh |
Thermal correction to Enthalpy | 0.525820 | Eh |
Thermal correction to Gibbs Free Energy | 0.436869 | Eh |
Sum of electronic and zero-point Energies | -2022.068716 | Eh |
Sum of electronic and thermal Energies | -2022.038922 | Eh |
Sum of electronic and thermal Enthalpies | -2022.037977 | Eh |
Sum of electronic and thermal Free Energies | -2022.126929 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3393 | 3.6771 | -1.6372 | 4.2421 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-288.6126 | -226.1831 | -285.6126 | 26.6651 | 8.9890 | 14.1167 |