GENERAL INFO

Title: etaconazole_RR_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/204614
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H15Cl2N3O2
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: -1777.91564644 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1777.91564644 Eh
Zero-point correction 0.278251 Eh
Thermal correction to Energy 0.297229 Eh
Thermal correction to Enthalpy 0.298173 Eh
Thermal correction to Gibbs Free Energy 0.227885 Eh
Sum of electronic and zero-point Energies -1777.637396 Eh
Sum of electronic and thermal Energies -1777.618417 Eh
Sum of electronic and thermal Enthalpies -1777.617473 Eh
Sum of electronic and thermal Free Energies -1777.687761 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1777.91564644 Eh

Energy Value Units
HF -1777.9156464 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1777.91564644 Eh

Energy Value Units
HF -1777.9156464 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.98594472 Eh

Energy Value Units
HF -1777.9859447 Eh

Report data Creative Commons License
This HTML file Creative Commons License