Title: | P12_P109_OOH-29 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193356 |
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: | -2022.56130899 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7465 | 3.7838 | -1.6572 | 4.1977 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-275.4755 | -249.5864 | -284.8135 | 33.6566 | 9.0533 | 16.0486 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2022.56130899 | Eh |
Zero-point correction | 0.494227 | Eh |
Thermal correction to Energy | 0.523920 | Eh |
Thermal correction to Enthalpy | 0.524864 | Eh |
Thermal correction to Gibbs Free Energy | 0.436687 | Eh |
Sum of electronic and zero-point Energies | -2022.067082 | Eh |
Sum of electronic and thermal Energies | -2022.037389 | Eh |
Sum of electronic and thermal Enthalpies | -2022.036445 | Eh |
Sum of electronic and thermal Free Energies | -2022.124622 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7465 | 3.7838 | -1.6571 | 4.1977 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-275.4755 | -249.5864 | -284.8135 | 33.6566 | 9.0533 | 16.0486 |