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 UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -487.006649808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8062 -2.1131 -0.4923 3.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9039 -62.8388 -58.2068 4.6039 -0.7003 -0.4938

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Energies

Energy Value Units
SCF Done: -487.006649808 Eh
Zero-point correction 0.199855 Eh
Thermal correction to Energy 0.209979 Eh
Thermal correction to Enthalpy 0.210923 Eh
Thermal correction to Gibbs Free Energy 0.164761 Eh
Sum of electronic and zero-point Energies -486.806794 Eh
Sum of electronic and thermal Energies -486.796671 Eh
Sum of electronic and thermal Enthalpies -486.795727 Eh
Sum of electronic and thermal Free Energies -486.841889 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8062 -2.1131 -0.4923 3.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9039 -62.8388 -58.2068 4.6039 -0.7003 -0.4938

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