Title: | G32_P109_OH65 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193435 |
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: | -2022.97402812 | Eh |
X | Y | Z | Total |
---|---|---|---|
19.2216 | -9.4654 | -3.6424 | 21.7332 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-155.8502 | -147.0696 | -287.9637 | -16.5659 | -1.0516 | 11.2626 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2022.97402812 | Eh |
Zero-point correction | 0.509468 | Eh |
Thermal correction to Energy | 0.539110 | Eh |
Thermal correction to Enthalpy | 0.540054 | Eh |
Thermal correction to Gibbs Free Energy | 0.452409 | Eh |
Sum of electronic and zero-point Energies | -2022.464560 | Eh |
Sum of electronic and thermal Energies | -2022.434918 | Eh |
Sum of electronic and thermal Enthalpies | -2022.433974 | Eh |
Sum of electronic and thermal Free Energies | -2022.521619 | Eh |
X | Y | Z | Total |
---|---|---|---|
19.2216 | -9.4654 | -3.6424 | 21.7332 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-155.8502 | -147.0696 | -287.9637 | -16.5659 | -1.0516 | 11.2626 |