GENERAL INFO

Title: /GeomOpt_wB97XD M81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197541
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C19H29Cl2NRu
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: -1803.67309397 Eh

Energy Value Units
HF -1803.673094 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.15141079 Eh

Energy Value Units
HF -1811.1514108 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.15141079 Eh

Energy Value Units
HF -1811.1514108 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.15633291 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1811.15633291 Eh
Zero-point correction 0.442411 Eh
Thermal correction to Energy 0.468968 Eh
Thermal correction to Enthalpy 0.469912 Eh
Thermal correction to Gibbs Free Energy 0.388491 Eh
Sum of electronic and zero-point Energies -1810.713922 Eh
Sum of electronic and thermal Energies -1810.687365 Eh
Sum of electronic and thermal Enthalpies -1810.686421 Eh
Sum of electronic and thermal Free Energies -1810.767842 Eh

IR spectrum

Selected frequency:

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