Title: | P12_P109_OOH-13 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193363 |
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: | -2022.59943804 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.1586 | -0.3043 | -1.3758 | 4.3909 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-336.4231 | -196.1995 | -285.1247 | 29.6150 | -11.8389 | 2.9171 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2022.59943803 | Eh |
Zero-point correction | 0.497642 | Eh |
Thermal correction to Energy | 0.527063 | Eh |
Thermal correction to Enthalpy | 0.528007 | Eh |
Thermal correction to Gibbs Free Energy | 0.440465 | Eh |
Sum of electronic and zero-point Energies | -2022.101796 | Eh |
Sum of electronic and thermal Energies | -2022.072375 | Eh |
Sum of electronic and thermal Enthalpies | -2022.071431 | Eh |
Sum of electronic and thermal Free Energies | -2022.158973 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.1586 | -0.3043 | -1.3758 | 4.3908 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-336.4231 | -196.1995 | -285.1247 | 29.6150 | -11.8389 | 2.9171 |