GENERAL INFO

Title: /GeomOpt_wB97XD M67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197258
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C46H58Cl4N2Ru2
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: -3910.35689791 Eh

Energy Value Units
HF -3910.3568979 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11398481 Eh

Energy Value Units
HF -3927.1139848 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11398481 Eh

Energy Value Units
HF -3927.1139848 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11398496 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11398496 Eh
Zero-point correction 0.937318 Eh
Thermal correction to Energy 0.995188 Eh
Thermal correction to Enthalpy 0.996132 Eh
Thermal correction to Gibbs Free Energy 0.846250 Eh
Sum of electronic and zero-point Energies -3926.176667 Eh
Sum of electronic and thermal Energies -3926.118797 Eh
Sum of electronic and thermal Enthalpies -3926.117853 Eh
Sum of electronic and thermal Free Energies -3926.267735 Eh

IR spectrum

Selected frequency:

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