GENERAL INFO

Title: /GeomOpt_wB97XD M80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197542
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: -2050.39449757 Eh

Energy Value Units
HF -2050.3944976 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.38157178 Eh

Energy Value Units
HF -2059.3815718 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.38157178 Eh

Energy Value Units
HF -2059.3815718 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.40242723 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.40242723 Eh
Zero-point correction 0.534576 Eh
Thermal correction to Energy 0.566567 Eh
Thermal correction to Enthalpy 0.567511 Eh
Thermal correction to Gibbs Free Energy 0.473607 Eh
Sum of electronic and zero-point Energies -2058.867851 Eh
Sum of electronic and thermal Energies -2058.835860 Eh
Sum of electronic and thermal Enthalpies -2058.834916 Eh
Sum of electronic and thermal Free Energies -2058.928820 Eh

IR spectrum

Selected frequency:

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