GENERAL INFO

Title: /GeomOpt_wB97XD M69
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197256
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: -3910.28221113 Eh

Energy Value Units
HF -3910.2822111 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.05600764 Eh

Energy Value Units
HF -3927.0560076 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.05600764 Eh

Energy Value Units
HF -3927.0560076 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11641764 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11466911 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11466911 Eh
Zero-point correction 0.937814 Eh
Thermal correction to Energy 0.995544 Eh
Thermal correction to Enthalpy 0.996488 Eh
Thermal correction to Gibbs Free Energy 0.848060 Eh
Sum of electronic and zero-point Energies -3926.176855 Eh
Sum of electronic and thermal Energies -3926.119125 Eh
Sum of electronic and thermal Enthalpies -3926.118181 Eh
Sum of electronic and thermal Free Energies -3926.266609 Eh

IR spectrum

Selected frequency:

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