GENERAL INFO

Title: /GeomOpt_wB97XD M61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197264
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -3910.33827273 Eh

Energy Value Units
HF -3910.3382727 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.08766002 Eh

Energy Value Units
HF -3927.08766 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.08766002 Eh

Energy Value Units
HF -3927.08766 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11093181 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.10904352 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.10904352 Eh
Zero-point correction 0.937634 Eh
Thermal correction to Energy 0.995187 Eh
Thermal correction to Enthalpy 0.996131 Eh
Thermal correction to Gibbs Free Energy 0.846471 Eh
Sum of electronic and zero-point Energies -3926.171410 Eh
Sum of electronic and thermal Energies -3926.113856 Eh
Sum of electronic and thermal Enthalpies -3926.112912 Eh
Sum of electronic and thermal Free Energies -3926.262572 Eh

IR spectrum

Selected frequency:

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