Title: | 18DMF |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192748 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Artus Suarez, Lluis |
Formula: | C3H9NO |
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: | -249.524949038 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.9960 | 0.0004 | 3.5855 | 7.8613 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.3366 | -30.1249 | -32.0600 | -0.0001 | -3.7337 | 0.0008 |
Energy | Value | Units |
---|---|---|
SCF Done: | -249.524949038 | Eh |
Zero-point correction | 0.123877 | Eh |
Thermal correction to Energy | 0.133742 | Eh |
Thermal correction to Enthalpy | 0.134924 | Eh |
Thermal correction to Gibbs Free Energy | 0.087935 | Eh |
Sum of electronic and zero-point Energies | -249.401072 | Eh |
Sum of electronic and thermal Energies | -249.391207 | Eh |
Sum of electronic and thermal Enthalpies | -249.390025 | Eh |
Sum of electronic and thermal Free Energies | -249.437014 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.9960 | 0.0004 | 3.5855 | 7.8613 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.3366 | -30.1249 | -32.0600 | -0.0001 | -3.7337 | 0.0008 |