GENERAL INFO

Title: mefentrifluconazole_CONF97_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/202952
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C18H15ClF3N3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1769.81413021 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1769.81413021 Eh
Zero-point correction 0.308265 Eh
Thermal correction to Energy 0.330598 Eh
Thermal correction to Enthalpy 0.331542 Eh
Thermal correction to Gibbs Free Energy 0.254966 Eh
Sum of electronic and zero-point Energies -1769.505865 Eh
Sum of electronic and thermal Energies -1769.483532 Eh
Sum of electronic and thermal Enthalpies -1769.482588 Eh
Sum of electronic and thermal Free Energies -1769.559164 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1769.81413021 Eh

Energy Value Units
HF -1769.8141302 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1769.81413021 Eh

Energy Value Units
HF -1769.8141302 Eh

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1769.90643202 Eh

Energy Value Units
HF -1769.906432 Eh

Report data Creative Commons License
This HTML file Creative Commons License