GENERAL INFO

Title: imazalil_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215293
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H14Cl2N2O
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: -1647.28251541 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1647.28251541 Eh
Zero-point correction 0.255363 Eh
Thermal correction to Energy 0.273138 Eh
Thermal correction to Enthalpy 0.274082 Eh
Thermal correction to Gibbs Free Energy 0.206236 Eh
Sum of electronic and zero-point Energies -1647.027152 Eh
Sum of electronic and thermal Energies -1647.009378 Eh
Sum of electronic and thermal Enthalpies -1647.008433 Eh
Sum of electronic and thermal Free Energies -1647.076279 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1647.28251541 Eh

Energy Value Units
HF -1647.2825154 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1647.28251541 Eh

Energy Value Units
HF -1647.2825154 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.34399611 Eh

Energy Value Units
HF -1647.3439961 Eh

Report data Creative Commons License
This HTML file Creative Commons License