Title: | G32_G89_OOH-93 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193302 |
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: | -2023.73162019 | Eh |
X | Y | Z | Total |
---|---|---|---|
16.6679 | 15.2805 | -17.4014 | 28.5329 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-163.9634 | -202.1754 | -341.6360 | -106.1184 | 61.7219 | 53.4611 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2023.73162019 | Eh |
Zero-point correction | 0.517093 | Eh |
Thermal correction to Energy | 0.548545 | Eh |
Thermal correction to Enthalpy | 0.549489 | Eh |
Thermal correction to Gibbs Free Energy | 0.456000 | Eh |
Sum of electronic and zero-point Energies | -2023.214527 | Eh |
Sum of electronic and thermal Energies | -2023.183075 | Eh |
Sum of electronic and thermal Enthalpies | -2023.182131 | Eh |
Sum of electronic and thermal Free Energies | -2023.275620 | Eh |
X | Y | Z | Total |
---|---|---|---|
16.6678 | 15.2807 | -17.4014 | 28.5329 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-163.9634 | -202.1754 | -341.6360 | -106.1184 | 61.7219 | 53.4610 |