GENERAL INFO

Title: hexaconazole_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/203934
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H17Cl2N3O
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: -1703.91788361 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1703.91788361 Eh
Zero-point correction 0.296079 Eh
Thermal correction to Energy 0.315076 Eh
Thermal correction to Enthalpy 0.316020 Eh
Thermal correction to Gibbs Free Energy 0.246517 Eh
Sum of electronic and zero-point Energies -1703.621805 Eh
Sum of electronic and thermal Energies -1703.602808 Eh
Sum of electronic and thermal Enthalpies -1703.601864 Eh
Sum of electronic and thermal Free Energies -1703.671366 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1703.91788361 Eh

Energy Value Units
HF -1703.9178836 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1703.91788361 Eh

Energy Value Units
HF -1703.9178836 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1703.97900900 Eh

Energy Value Units
HF -1703.979009 Eh

Report data Creative Commons License
This HTML file Creative Commons License