GENERAL INFO

Title: epoxiconazole_RR_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/204671
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C17H13ClFN3O
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: -1455.43043371 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1455.43043371 Eh
Zero-point correction 0.269290 Eh
Thermal correction to Energy 0.288146 Eh
Thermal correction to Enthalpy 0.289090 Eh
Thermal correction to Gibbs Free Energy 0.218555 Eh
Sum of electronic and zero-point Energies -1455.161143 Eh
Sum of electronic and thermal Energies -1455.142288 Eh
Sum of electronic and thermal Enthalpies -1455.141344 Eh
Sum of electronic and thermal Free Energies -1455.211879 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1455.43043371 Eh

Energy Value Units
HF -1455.4304337 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1455.43043371 Eh

Energy Value Units
HF -1455.4304337 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.50555658 Eh

Energy Value Units
HF -1455.5055566 Eh

Report data Creative Commons License
This HTML file Creative Commons License