GENERAL INFO

Title: simeconazole_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/201955
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H20FN3OSi
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: -1174.69182372 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1174.69182372 Eh
Zero-point correction 0.322528 Eh
Thermal correction to Energy 0.343682 Eh
Thermal correction to Enthalpy 0.344626 Eh
Thermal correction to Gibbs Free Energy 0.271446 Eh
Sum of electronic and zero-point Energies -1174.369296 Eh
Sum of electronic and thermal Energies -1174.348142 Eh
Sum of electronic and thermal Enthalpies -1174.347198 Eh
Sum of electronic and thermal Free Energies -1174.420378 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1174.69182372 Eh

Energy Value Units
HF -1174.6918237 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1174.69182372 Eh

Energy Value Units
HF -1174.6918237 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1174.75748637 Eh

Energy Value Units
HF -1174.7574864 Eh

Report data Creative Commons License
This HTML file Creative Commons License