GENERAL INFO

Title: /GeomOpt_wB97XD M79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197543
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C24H34Cl2N2Ru
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: -2050.40154961 Eh

Energy Value Units
HF -2050.4015496 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.38675763 Eh

Energy Value Units
HF -2059.3867576 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.38675763 Eh

Energy Value Units
HF -2059.3867576 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.40346084 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.40346084 Eh
Zero-point correction 0.534592 Eh
Thermal correction to Energy 0.566596 Eh
Thermal correction to Enthalpy 0.567540 Eh
Thermal correction to Gibbs Free Energy 0.473478 Eh
Sum of electronic and zero-point Energies -2058.868869 Eh
Sum of electronic and thermal Energies -2058.836865 Eh
Sum of electronic and thermal Enthalpies -2058.835921 Eh
Sum of electronic and thermal Free Energies -2058.929983 Eh

IR spectrum

Selected frequency:

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