Title: | benzylalcohol |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13330 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C7H8O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RBP86 - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 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: | -346.771318955 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4482 | -0.8454 | -1.5012 | 2.2507 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.8764 | -42.4373 | -51.9907 | 0.6691 | -1.2463 | -1.5762 |
Energy | Value | Units |
---|---|---|
SCF Done: | -346.771318955 | Eh |
Zero-point correction | 0.129502 | Eh |
Thermal correction to Energy | 0.136750 | Eh |
Thermal correction to Enthalpy | 0.137695 | Eh |
Thermal correction to Gibbs Free Energy | 0.097761 | Eh |
Sum of electronic and zero-point Energies | -346.641817 | Eh |
Sum of electronic and thermal Energies | -346.634569 | Eh |
Sum of electronic and thermal Enthalpies | -346.633624 | Eh |
Sum of electronic and thermal Free Energies | -346.673558 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4482 | -0.8454 | -1.5012 | 2.2507 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.8763 | -42.4373 | -51.9907 | 0.6691 | -1.2463 | -1.5762 |