GENERAL INFO

Title: myclobutanil_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/202784
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C15H17ClN4
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: -1261.31544668 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1261.31544668 Eh
Zero-point correction 0.299473 Eh
Thermal correction to Energy 0.318392 Eh
Thermal correction to Enthalpy 0.319336 Eh
Thermal correction to Gibbs Free Energy 0.249333 Eh
Sum of electronic and zero-point Energies -1261.015973 Eh
Sum of electronic and thermal Energies -1260.997055 Eh
Sum of electronic and thermal Enthalpies -1260.996110 Eh
Sum of electronic and thermal Free Energies -1261.066114 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1261.31544668 Eh

Energy Value Units
HF -1261.3154467 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1261.31544668 Eh

Energy Value Units
HF -1261.3154467 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.37357006 Eh

Energy Value Units
HF -1261.3735701 Eh

Report data Creative Commons License
This HTML file Creative Commons License