Title: | G32_P109_OH61 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193436 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mates Torres, Eric |
Formula: | C 46 H 18 N 2 O 1 |
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: | -1947.92499836 | Eh |
X | Y | Z | Total |
---|---|---|---|
23.0627 | -7.8236 | -2.4967 | 24.4812 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-140.9198 | -157.3609 | -280.7010 | -25.6363 | -2.7463 | 11.0882 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1947.92499836 | Eh |
Zero-point correction | 0.507221 | Eh |
Thermal correction to Energy | 0.535619 | Eh |
Thermal correction to Enthalpy | 0.536563 | Eh |
Thermal correction to Gibbs Free Energy | 0.451130 | Eh |
Sum of electronic and zero-point Energies | -1947.417777 | Eh |
Sum of electronic and thermal Energies | -1947.389380 | Eh |
Sum of electronic and thermal Enthalpies | -1947.388435 | Eh |
Sum of electronic and thermal Free Energies | -1947.473868 | Eh |
X | Y | Z | Total |
---|---|---|---|
23.0627 | -7.8235 | -2.4967 | 24.4812 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-140.9198 | -157.3610 | -280.7010 | -25.6363 | -2.7463 | 11.0882 |