GENERAL INFO

Title: flusilazole_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/204155
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C16H15F2N3Si
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: -1272.50723548 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1272.50723548 Eh
Zero-point correction 0.279944 Eh
Thermal correction to Energy 0.300258 Eh
Thermal correction to Enthalpy 0.301202 Eh
Thermal correction to Gibbs Free Energy 0.226703 Eh
Sum of electronic and zero-point Energies -1272.227291 Eh
Sum of electronic and thermal Energies -1272.206978 Eh
Sum of electronic and thermal Enthalpies -1272.206034 Eh
Sum of electronic and thermal Free Energies -1272.280533 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1272.50723548 Eh

Energy Value Units
HF -1272.5072355 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1272.50723548 Eh

Energy Value Units
HF -1272.5072355 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.58106828 Eh

Energy Value Units
HF -1272.5810683 Eh

Report data Creative Commons License
This HTML file Creative Commons License