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: -1720.85851205 Eh
Zero-point correction 0.500792 Eh
Thermal correction to Energy 0.533501 Eh
Thermal correction to Enthalpy 0.534445 Eh
Thermal correction to Gibbs Free Energy 0.435544 Eh
Sum of electronic and zero-point Energies -1720.357720 Eh
Sum of electronic and thermal Energies -1720.325011 Eh
Sum of electronic and thermal Enthalpies -1720.324067 Eh
Sum of electronic and thermal Free Energies -1720.422968 Eh

Spin

S^2

S**2 before annihilation = 3.7639

IR spectrum

Selected frequency :

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