GENERAL INFO

Title: triflumizole_E_CONF374_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213777
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C15H15ClF3N3O
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1580.21363087 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1580.21363086 Eh
Zero-point correction 0.284764 Eh
Thermal correction to Energy 0.306533 Eh
Thermal correction to Enthalpy 0.307477 Eh
Thermal correction to Gibbs Free Energy 0.230129 Eh
Sum of electronic and zero-point Energies -1579.928867 Eh
Sum of electronic and thermal Energies -1579.907098 Eh
Sum of electronic and thermal Enthalpies -1579.906153 Eh
Sum of electronic and thermal Free Energies -1579.983502 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1580.21363086 Eh

Energy Value Units
HF -1580.2136309 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1580.21363086 Eh

Energy Value Units
HF -1580.2136309 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1580.29459917 Eh

Energy Value Units
HF -1580.2945992 Eh

Report data Creative Commons License
This HTML file Creative Commons License