GENERAL INFO

Title: oxpoconazole_CONF385_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/214837
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C19H24ClN3O2
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: -1513.77247067 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1513.77247067 Eh
Zero-point correction 0.406101 Eh
Thermal correction to Energy 0.429754 Eh
Thermal correction to Enthalpy 0.430698 Eh
Thermal correction to Gibbs Free Energy 0.350177 Eh
Sum of electronic and zero-point Energies -1513.366370 Eh
Sum of electronic and thermal Energies -1513.342717 Eh
Sum of electronic and thermal Enthalpies -1513.341773 Eh
Sum of electronic and thermal Free Energies -1513.422294 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1513.77247067 Eh

Energy Value Units
HF -1513.7724707 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1513.77247067 Eh

Energy Value Units
HF -1513.7724707 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.84706480 Eh

Energy Value Units
HF -1513.8470648 Eh

Report data Creative Commons License
This HTML file Creative Commons License