Title: | G32_P109_OOH24 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193423 |
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: | -2022.97417912 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.6914 | -9.7722 | -3.6527 | 14.9380 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-191.0398 | -144.5066 | -283.9168 | -21.8934 | -22.6938 | -0.4157 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2022.97417912 | Eh |
Zero-point correction | 0.508479 | Eh |
Thermal correction to Energy | 0.538183 | Eh |
Thermal correction to Enthalpy | 0.539127 | Eh |
Thermal correction to Gibbs Free Energy | 0.451718 | Eh |
Sum of electronic and zero-point Energies | -2022.465700 | Eh |
Sum of electronic and thermal Energies | -2022.435996 | Eh |
Sum of electronic and thermal Enthalpies | -2022.435052 | Eh |
Sum of electronic and thermal Free Energies | -2022.522461 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.6914 | -9.7722 | -3.6527 | 14.9380 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-191.0398 | -144.5066 | -283.9168 | -21.8934 | -22.6938 | -0.4157 |