GENERAL INFO

Title: /GeomOpt_wB97XD M35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197291
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C42H52Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

JOB |

Energies

Energy Value Units
SCF Done: -3880.68419829 Eh

Spin

S^2

S**2 before annihilation = 6.0219

JOB |

Energies

Energy Value Units
SCF Done: -3880.68419829 Eh
Zero-point correction 0.856775 Eh
Thermal correction to Energy 0.916189 Eh
Thermal correction to Enthalpy 0.917134 Eh
Thermal correction to Gibbs Free Energy 0.757249 Eh
Sum of electronic and zero-point Energies -3879.827423 Eh
Sum of electronic and thermal Energies -3879.768009 Eh
Sum of electronic and thermal Enthalpies -3879.767065 Eh
Sum of electronic and thermal Free Energies -3879.926950 Eh

Spin

S^2

S**2 before annihilation = 6.0219

IR spectrum

Selected frequency:

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