Title: | THF |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21616 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Ortuño, Manuel |
Formula: | C4H8O |
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: | -232.354886050 | Eh |
Zero-point correction | 0.118138 | Eh |
Thermal correction to Energy | 0.123028 | Eh |
Thermal correction to Enthalpy | 0.123972 | Eh |
Thermal correction to Gibbs Free Energy | 0.089838 | Eh |
Sum of electronic and zero-point Energies | -232.236748 | Eh |
Sum of electronic and thermal Energies | -232.231859 | Eh |
Sum of electronic and thermal Enthalpies | -232.230914 | Eh |
Sum of electronic and thermal Free Energies | -232.265048 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0007 | 2.4864 | 0.0008 | 2.4864 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-28.3609 | -35.3475 | -30.7802 | 0.0012 | -0.1879 | -0.0011 |