GENERAL INFO

Title: pefurazoate_CONF673_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213426
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C18H23N3O4
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: -1165.25949269 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1165.25949269 Eh
Zero-point correction 0.394834 Eh
Thermal correction to Energy 0.419550 Eh
Thermal correction to Enthalpy 0.420495 Eh
Thermal correction to Gibbs Free Energy 0.336065 Eh
Sum of electronic and zero-point Energies -1164.864659 Eh
Sum of electronic and thermal Energies -1164.839942 Eh
Sum of electronic and thermal Enthalpies -1164.838998 Eh
Sum of electronic and thermal Free Energies -1164.923427 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1165.25949269 Eh

Energy Value Units
HF -1165.2594927 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1165.25949269 Eh

Energy Value Units
HF -1165.2594927 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1165.34056643 Eh

Energy Value Units
HF -1165.3405664 Eh

Report data Creative Commons License
This HTML file Creative Commons License