GENERAL INFO

Title: ipconazole_RRR_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/203530
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C18H24ClN3O
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: -1400.37549020 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1400.37549020 Eh
Zero-point correction 0.398719 Eh
Thermal correction to Energy 0.420200 Eh
Thermal correction to Enthalpy 0.421144 Eh
Thermal correction to Gibbs Free Energy 0.345747 Eh
Sum of electronic and zero-point Energies -1399.976771 Eh
Sum of electronic and thermal Energies -1399.955290 Eh
Sum of electronic and thermal Enthalpies -1399.954346 Eh
Sum of electronic and thermal Free Energies -1400.029744 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1400.37549020 Eh

Energy Value Units
HF -1400.3754902 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1400.37549020 Eh

Energy Value Units
HF -1400.3754902 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44161610 Eh

Energy Value Units
HF -1400.4416161 Eh

Report data Creative Commons License
This HTML file Creative Commons License