ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -945.015335219 Eh
Zero-point correction 0.278103 Eh
Thermal correction to Energy 0.295856 Eh
Thermal correction to Enthalpy 0.296800 Eh
Thermal correction to Gibbs Free Energy 0.231175 Eh
Sum of electronic and zero-point Energies -944.737232 Eh
Sum of electronic and thermal Energies -944.719479 Eh
Sum of electronic and thermal Enthalpies -944.718535 Eh
Sum of electronic and thermal Free Energies -944.784160 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9684 -1.5646 -1.0763 2.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7899 -89.9190 -94.8961 -1.1202 5.8030 1.5850

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