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: -743.714845263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4459 0.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4632 -99.9117 -93.0912 -0.2990 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -743.714845263 Eh
Zero-point correction 0.313307 Eh
Thermal correction to Energy 0.330034 Eh
Thermal correction to Enthalpy 0.330978 Eh
Thermal correction to Gibbs Free Energy 0.268904 Eh
Sum of electronic and zero-point Energies -743.401538 Eh
Sum of electronic and thermal Energies -743.384811 Eh
Sum of electronic and thermal Enthalpies -743.383867 Eh
Sum of electronic and thermal Free Energies -743.445941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4459 0.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4632 -99.9117 -93.0912 -0.2990 0.0000 0.0000

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