GENERAL INFO

Title: /GeomOpt_wB97XD M89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197533
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C24H31I2NRu
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: -1664.48385515 Eh

Energy Value Units
HF -1664.4838552 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1673.99492130 Eh

Energy Value Units
HF -1673.9949213 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1673.99492130 Eh

Energy Value Units
HF -1673.9949213 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1674.00272857 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1674.00272857 Eh
Zero-point correction 0.495918 Eh
Thermal correction to Energy 0.526327 Eh
Thermal correction to Enthalpy 0.527271 Eh
Thermal correction to Gibbs Free Energy 0.433784 Eh
Sum of electronic and zero-point Energies -1673.506810 Eh
Sum of electronic and thermal Energies -1673.476401 Eh
Sum of electronic and thermal Enthalpies -1673.475457 Eh
Sum of electronic and thermal Free Energies -1673.568945 Eh

IR spectrum

Selected frequency:

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