GENERAL INFO

Title: /GeomOpt_wB97XD M44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197281
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C46H58Cl4N2Ru2
Calculation type: Geometry optimization Minimum
Method(s): 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: -3927.10072997 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3927.10072997 Eh
Zero-point correction 0.934984 Eh
Thermal correction to Energy 0.994333 Eh
Thermal correction to Enthalpy 0.995277 Eh
Thermal correction to Gibbs Free Energy 0.839915 Eh
Sum of electronic and zero-point Energies -3926.165746 Eh
Sum of electronic and thermal Energies -3926.106397 Eh
Sum of electronic and thermal Enthalpies -3926.105453 Eh
Sum of electronic and thermal Free Energies -3926.260815 Eh

IR spectrum

Selected frequency:

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