GENERAL INFO

Title: metconazole_cis_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/202936
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C17H22ClN3O
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: -1361.07812232 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1361.07812232 Eh
Zero-point correction 0.369145 Eh
Thermal correction to Energy 0.389342 Eh
Thermal correction to Enthalpy 0.390286 Eh
Thermal correction to Gibbs Free Energy 0.319147 Eh
Sum of electronic and zero-point Energies -1360.708977 Eh
Sum of electronic and thermal Energies -1360.688781 Eh
Sum of electronic and thermal Enthalpies -1360.687837 Eh
Sum of electronic and thermal Free Energies -1360.758976 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1361.07812232 Eh

Energy Value Units
HF -1361.0781223 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1361.07812232 Eh

Energy Value Units
HF -1361.0781223 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.14054072 Eh

Energy Value Units
HF -1361.1405407 Eh

Report data Creative Commons License
This HTML file Creative Commons License