GENERAL INFO

Title: /GeomOpt_wB97XD M45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197280
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: -3910.33723111 Eh

Energy Value Units
HF -3910.3372311 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.09821441 Eh

Energy Value Units
HF -3927.0982144 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.09821442 Eh

Energy Value Units
HF -3927.0982144 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11658050 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.12328395 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.12328395 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.12328395 Eh
Zero-point correction 0.936994 Eh
Thermal correction to Energy 0.995368 Eh
Thermal correction to Enthalpy 0.996312 Eh
Thermal correction to Gibbs Free Energy 0.847383 Eh
Sum of electronic and zero-point Energies -3926.186290 Eh
Sum of electronic and thermal Energies -3926.127916 Eh
Sum of electronic and thermal Enthalpies -3926.126971 Eh
Sum of electronic and thermal Free Energies -3926.275901 Eh

IR spectrum

Selected frequency:

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