GENERAL INFO

Title: /Gaussian TS1ox
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217037
Program: Gaussian 16 ES64L-G16RevB.01
Author: von Wolff, Niklas
Formula: C22H41N2O2PRu
Calculation type: Geometry optimization TS
Method(s): UM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1558.17259406 Eh

Spin

S^2

S**2 before annihilation = 0.7591

JOB |

Energies

Energy Value Units
SCF Done: -1558.17259406 Eh
Zero-point correction 0.595324 Eh
Thermal correction to Energy 0.628704 Eh
Thermal correction to Enthalpy 0.629648 Eh
Thermal correction to Gibbs Free Energy 0.534823 Eh
Sum of electronic and zero-point Energies -1557.577270 Eh
Sum of electronic and thermal Energies -1557.543890 Eh
Sum of electronic and thermal Enthalpies -1557.542946 Eh
Sum of electronic and thermal Free Energies -1557.637771 Eh

Spin

S^2

S**2 before annihilation = 0.7591

IR spectrum

Selected frequency:

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