Title: | G32_G89_OOH-33 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193309 |
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: | -2023.71185762 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.8337 | 0.6036 | -2.8906 | 8.3718 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-197.3385 | -212.7177 | -293.5973 | -23.3868 | -21.0144 | 5.7507 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2023.71185762 | Eh |
Zero-point correction | 0.518404 | Eh |
Thermal correction to Energy | 0.548421 | Eh |
Thermal correction to Enthalpy | 0.549365 | Eh |
Thermal correction to Gibbs Free Energy | 0.461534 | Eh |
Sum of electronic and zero-point Energies | -2023.193454 | Eh |
Sum of electronic and thermal Energies | -2023.163436 | Eh |
Sum of electronic and thermal Enthalpies | -2023.162492 | Eh |
Sum of electronic and thermal Free Energies | -2023.250324 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.8337 | 0.6036 | -2.8906 | 8.3718 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-197.3385 | -212.7176 | -293.5973 | -23.3868 | -21.0144 | 5.7507 |