Title: | G32_P109_OH16 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193443 |
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: | -1947.88902623 | Eh |
X | Y | Z | Total |
---|---|---|---|
-14.2366 | 12.2951 | -0.8615 | 18.8306 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-192.3276 | -147.1660 | -275.3126 | -18.9406 | 7.9221 | -0.8519 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1947.88902623 | Eh |
Zero-point correction | 0.505383 | Eh |
Thermal correction to Energy | 0.533909 | Eh |
Thermal correction to Enthalpy | 0.534853 | Eh |
Thermal correction to Gibbs Free Energy | 0.449848 | Eh |
Sum of electronic and zero-point Energies | -1947.383644 | Eh |
Sum of electronic and thermal Energies | -1947.355117 | Eh |
Sum of electronic and thermal Enthalpies | -1947.354173 | Eh |
Sum of electronic and thermal Free Energies | -1947.439178 | Eh |
X | Y | Z | Total |
---|---|---|---|
-14.2366 | 12.2951 | -0.8615 | 18.8306 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-192.3276 | -147.1660 | -275.3126 | -18.9407 | 7.9221 | -0.8519 |