GENERAL INFO

Title: /GeomOpt_wB97XD M68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197257
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

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -3910.30962042 Eh

Energy Value Units
HF -3910.3096204 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.07327236 Eh

Energy Value Units
HF -3927.0732724 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.07327236 Eh

Energy Value Units
HF -3927.0732724 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.10586018 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.10390019 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.10390019 Eh
Zero-point correction 0.938334 Eh
Thermal correction to Energy 0.995725 Eh
Thermal correction to Enthalpy 0.996669 Eh
Thermal correction to Gibbs Free Energy 0.848348 Eh
Sum of electronic and zero-point Energies -3926.165566 Eh
Sum of electronic and thermal Energies -3926.108176 Eh
Sum of electronic and thermal Enthalpies -3926.107231 Eh
Sum of electronic and thermal Free Energies -3926.255552 Eh

IR spectrum

Selected frequency:

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