GENERAL INFO

Title: /Gaussian 1+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217052
Program: Gaussian 16 ES64L-G16RevB.01
Author: von Wolff, Niklas
Formula: C20H36ClN2OPRu
Calculation type: Geometry optimization Minimum
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: -1864.01247662 Eh

Spin

S^2

S**2 before annihilation = 0.7570

JOB |

Energies

Energy Value Units
SCF Done: -1864.01247662 Eh
Zero-point correction 0.533811 Eh
Thermal correction to Energy 0.564290 Eh
Thermal correction to Enthalpy 0.565234 Eh
Thermal correction to Gibbs Free Energy 0.476036 Eh
Sum of electronic and zero-point Energies -1863.478665 Eh
Sum of electronic and thermal Energies -1863.448186 Eh
Sum of electronic and thermal Enthalpies -1863.447242 Eh
Sum of electronic and thermal Free Energies -1863.536441 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

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