GENERAL INFO

Title: /GeomOpt_wB97XD pyridine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197290
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C5H5N
Calculation type: Geometry optimization Minimum
Method(s): RHF RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -246.713793142 Eh

Energy Value Units
HF -246.7137931 Eh

JOB |

Energies

Energy Value Units
SCF Done: -248.211217408 Eh

Energy Value Units
HF -248.2112174 Eh

JOB |

Energies

Energy Value Units
SCF Done: -248.211217408 Eh

Energy Value Units
HF -248.2112174 Eh

JOB |

Energies

Energy Value Units
SCF Done: -248.211968784 Eh

JOB |

Energies

Energy Value Units
SCF Done: -248.211968784 Eh
Zero-point correction 0.089448 Eh
Thermal correction to Energy 0.093700 Eh
Thermal correction to Enthalpy 0.094645 Eh
Thermal correction to Gibbs Free Energy 0.062057 Eh
Sum of electronic and zero-point Energies -248.122521 Eh
Sum of electronic and thermal Energies -248.118268 Eh
Sum of electronic and thermal Enthalpies -248.117324 Eh
Sum of electronic and thermal Free Energies -248.149912 Eh

IR spectrum

Selected frequency:

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