GENERAL INFO

Title: imazalil_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215307
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: -1647.28132955 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1647.28132955 Eh
Zero-point correction 0.255093 Eh
Thermal correction to Energy 0.272943 Eh
Thermal correction to Enthalpy 0.273888 Eh
Thermal correction to Gibbs Free Energy 0.205986 Eh
Sum of electronic and zero-point Energies -1647.026237 Eh
Sum of electronic and thermal Energies -1647.008386 Eh
Sum of electronic and thermal Enthalpies -1647.007442 Eh
Sum of electronic and thermal Free Energies -1647.075343 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1647.28132955 Eh

Energy Value Units
HF -1647.2813295 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1647.28132955 Eh

Energy Value Units
HF -1647.2813295 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1647.34297827 Eh

Energy Value Units
HF -1647.3429783 Eh

Report data Creative Commons License
This HTML file Creative Commons License