Title: | Acetophenone |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21620 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Ortuño, Manuel |
Formula: | C8H8O |
Calculation type: | Single point TS |
Method(s): | RM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -384.746857379 | Eh |
Zero-point correction | 0.139381 | Eh |
Thermal correction to Energy | 0.147132 | Eh |
Thermal correction to Enthalpy | 0.148077 | Eh |
Thermal correction to Gibbs Free Energy | 0.106451 | Eh |
Sum of electronic and zero-point Energies | -384.607476 | Eh |
Sum of electronic and thermal Energies | -384.599725 | Eh |
Sum of electronic and thermal Enthalpies | -384.598781 | Eh |
Sum of electronic and thermal Free Energies | -384.640406 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4923 | 3.4560 | 0.0001 | 4.2610 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.0758 | -49.4389 | -54.8187 | -8.2707 | -0.0004 | 0.0004 |