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: -538.311183722 Eh

JOB |

Energies

Energy Value Units
SCF Done: -538.311183722 Eh
Zero-point correction 0.199139 Eh
Thermal correction to Energy 0.210074 Eh
Thermal correction to Enthalpy 0.211019 Eh
Thermal correction to Gibbs Free Energy 0.160419 Eh
Sum of electronic and zero-point Energies -538.112044 Eh
Sum of electronic and thermal Energies -538.101109 Eh
Sum of electronic and thermal Enthalpies -538.100165 Eh
Sum of electronic and thermal Free Energies -538.150765 Eh

IR spectrum

Selected frequency:

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