GENERAL INFO

Title: fenbuconazole_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/204244
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C19H17ClN4
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

JOB |

Energies

Energy Value Units
SCF Done: -1413.75221109 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1413.75221109 Eh
Zero-point correction 0.324115 Eh
Thermal correction to Energy 0.344607 Eh
Thermal correction to Enthalpy 0.345551 Eh
Thermal correction to Gibbs Free Energy 0.271894 Eh
Sum of electronic and zero-point Energies -1413.428096 Eh
Sum of electronic and thermal Energies -1413.407604 Eh
Sum of electronic and thermal Enthalpies -1413.406660 Eh
Sum of electronic and thermal Free Energies -1413.480317 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1413.75221109 Eh

Energy Value Units
HF -1413.7522111 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1413.75221109 Eh

Energy Value Units
HF -1413.7522111 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1413.82264216 Eh

Energy Value Units
HF -1413.8226422 Eh

Report data Creative Commons License
This HTML file Creative Commons License