GENERAL INFO

Title: diniconazole_E_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/204712
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C15H17Cl2N3O
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: -1741.99482019 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1741.99482020 Eh
Zero-point correction 0.300260 Eh
Thermal correction to Energy 0.320238 Eh
Thermal correction to Enthalpy 0.321182 Eh
Thermal correction to Gibbs Free Energy 0.250499 Eh
Sum of electronic and zero-point Energies -1741.694560 Eh
Sum of electronic and thermal Energies -1741.674582 Eh
Sum of electronic and thermal Enthalpies -1741.673638 Eh
Sum of electronic and thermal Free Energies -1741.744321 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1741.99482019 Eh

Energy Value Units
HF -1741.9948202 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1741.99482019 Eh

Energy Value Units
HF -1741.9948202 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.06129755 Eh

Energy Value Units
HF -1742.0612975 Eh

Report data Creative Commons License
This HTML file Creative Commons License