Title: | Methyl_MePhenol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193260 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Artus Suarez, Lluis |
Formula: | C9H12O |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
Temperature | 373.150 K |
Pressure | 30.00000 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: | -425.138318482 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1165 | 1.7907 | 0.0316 | 1.7948 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.1180 | -53.5034 | -64.0856 | -5.3089 | 0.0745 | 0.0086 |
Energy | Value | Units |
---|---|---|
SCF Done: | -425.138318482 | Eh |
Zero-point correction | 0.186036 | Eh |
Thermal correction to Energy | 0.202064 | Eh |
Thermal correction to Enthalpy | 0.203245 | Eh |
Thermal correction to Gibbs Free Energy | 0.142102 | Eh |
Sum of electronic and zero-point Energies | -424.952282 | Eh |
Sum of electronic and thermal Energies | -424.936255 | Eh |
Sum of electronic and thermal Enthalpies | -424.935073 | Eh |
Sum of electronic and thermal Free Energies | -424.996217 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1165 | 1.7907 | 0.0316 | 1.7948 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.1180 | -53.5034 | -64.0856 | -5.3089 | 0.0745 | 0.0086 |