GENERAL INFO

Title: /GeomOpt_wB97XD M84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197538
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C24H34Cl2N2Ru
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

JOB |

Energies

Energy Value Units
SCF Done: -2050.41156674 Eh

Energy Value Units
HF -2050.4115667 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.39412189 Eh

Energy Value Units
HF -2059.3941219 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.39412189 Eh

Energy Value Units
HF -2059.3941219 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.40514245 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2059.40514245 Eh
Zero-point correction 0.535084 Eh
Thermal correction to Energy 0.567153 Eh
Thermal correction to Enthalpy 0.568097 Eh
Thermal correction to Gibbs Free Energy 0.473158 Eh
Sum of electronic and zero-point Energies -2058.870058 Eh
Sum of electronic and thermal Energies -2058.837989 Eh
Sum of electronic and thermal Enthalpies -2058.837045 Eh
Sum of electronic and thermal Free Energies -2058.931984 Eh

IR spectrum

Selected frequency:

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