GENERAL INFO

Title: /GeomOpt_wB97XD M40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197285
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C23H29Cl2NRu
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

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -1955.13627220 Eh

Energy Value Units
HF -1955.1362722 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1963.50834012 Eh

Energy Value Units
HF -1963.5083401 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1963.50834013 Eh

Energy Value Units
HF -1963.5083401 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1963.51695343 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1963.51617458 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1963.51617458 Eh
Zero-point correction 0.466404 Eh
Thermal correction to Energy 0.494511 Eh
Thermal correction to Enthalpy 0.495456 Eh
Thermal correction to Gibbs Free Energy 0.408214 Eh
Sum of electronic and zero-point Energies -1963.049771 Eh
Sum of electronic and thermal Energies -1963.021663 Eh
Sum of electronic and thermal Enthalpies -1963.020719 Eh
Sum of electronic and thermal Free Energies -1963.107961 Eh

IR spectrum

Selected frequency:

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