GENERAL INFO

Title: C61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200575
Program: Gaussian 16 ES64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C54H45Cl2P3Ru
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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: -4122.19438391 Eh

JOB |

Energies

Energy Value Units
SCF Done: -4122.19438391 Eh
Zero-point correction 0.830675 Eh
Thermal correction to Energy 0.885575 Eh
Thermal correction to Enthalpy 0.886519 Eh
Thermal correction to Gibbs Free Energy 0.740043 Eh
Sum of electronic and zero-point Energies -4121.363708 Eh
Sum of electronic and thermal Energies -4121.308809 Eh
Sum of electronic and thermal Enthalpies -4121.307865 Eh
Sum of electronic and thermal Free Energies -4121.454341 Eh

IR spectrum

Selected frequency:

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