GENERAL INFO

Title: pyrifenox_Z_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/214358
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H12Cl2N2O
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: -1646.04229463 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1646.04229463 Eh
Zero-point correction 0.231190 Eh
Thermal correction to Energy 0.248834 Eh
Thermal correction to Enthalpy 0.249778 Eh
Thermal correction to Gibbs Free Energy 0.181547 Eh
Sum of electronic and zero-point Energies -1645.811105 Eh
Sum of electronic and thermal Energies -1645.793460 Eh
Sum of electronic and thermal Enthalpies -1645.792516 Eh
Sum of electronic and thermal Free Energies -1645.860747 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1646.04229463 Eh

Energy Value Units
HF -1646.0422946 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1646.04229463 Eh

Energy Value Units
HF -1646.0422946 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.10388664 Eh

Energy Value Units
HF -1646.1038866 Eh

Report data Creative Commons License
This HTML file Creative Commons License