Title: | G32_P109_OOH105 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193429 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mates Torres, Eric |
Formula: | C 46 H 18 N 2 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 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: | -2022.99951896 | Eh |
X | Y | Z | Total |
---|---|---|---|
21.5035 | -13.1106 | -1.6571 | 25.2395 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-164.1177 | -146.3939 | -283.7682 | -10.4091 | 13.4523 | -0.6765 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2022.99951896 | Eh |
Zero-point correction | 0.508305 | Eh |
Thermal correction to Energy | 0.538080 | Eh |
Thermal correction to Enthalpy | 0.539024 | Eh |
Thermal correction to Gibbs Free Energy | 0.450946 | Eh |
Sum of electronic and zero-point Energies | -2022.491214 | Eh |
Sum of electronic and thermal Energies | -2022.461439 | Eh |
Sum of electronic and thermal Enthalpies | -2022.460495 | Eh |
Sum of electronic and thermal Free Energies | -2022.548573 | Eh |
X | Y | Z | Total |
---|---|---|---|
21.5035 | -13.1106 | -1.6571 | 25.2395 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-164.1178 | -146.3939 | -283.7682 | -10.4091 | 13.4523 | -0.6765 |