ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 4

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1871.37847893 Eh
Zero-point correction 0.511747 Eh
Thermal correction to Energy 0.547385 Eh
Thermal correction to Enthalpy 0.548329 Eh
Thermal correction to Gibbs Free Energy 0.440280 Eh
Sum of electronic and zero-point Energies -1870.866732 Eh
Sum of electronic and thermal Energies -1870.831094 Eh
Sum of electronic and thermal Enthalpies -1870.830150 Eh
Sum of electronic and thermal Free Energies -1870.938199 Eh

Spin

S^2

S**2 before annihilation = 3.7590

IR spectrum

Selected frequency :

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