GENERAL INFO

Title: /GeomOpt_wB97XD M70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197255
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: -3910.28393588 Eh

Energy Value Units
HF -3910.2839359 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.04590090 Eh

Energy Value Units
HF -3927.0459009 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.04590090 Eh

Energy Value Units
HF -3927.0459009 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11349906 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11190613 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.11190613 Eh
Zero-point correction 0.937480 Eh
Thermal correction to Energy 0.995012 Eh
Thermal correction to Enthalpy 0.995956 Eh
Thermal correction to Gibbs Free Energy 0.847182 Eh
Sum of electronic and zero-point Energies -3926.174426 Eh
Sum of electronic and thermal Energies -3926.116894 Eh
Sum of electronic and thermal Enthalpies -3926.115950 Eh
Sum of electronic and thermal Free Energies -3926.264724 Eh

IR spectrum

Selected frequency:

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