ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Pyridine
Eps= 12.978000
Eps(inf)= 2.278590

JOB |

Energies

Energy Value Units
SCF Done: -1341.24131439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0039 -0.0023 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8134 -74.6658 -111.6936 2.4570 4.7812 -8.4693

JOB |

Energies

Energy Value Units
SCF Done: -1341.24131439 Eh
Zero-point correction 0.085642 Eh
Thermal correction to Energy 0.103466 Eh
Thermal correction to Enthalpy 0.104410 Eh
Thermal correction to Gibbs Free Energy 0.039103 Eh
Sum of electronic and zero-point Energies -1341.155673 Eh
Sum of electronic and thermal Energies -1341.137849 Eh
Sum of electronic and thermal Enthalpies -1341.136904 Eh
Sum of electronic and thermal Free Energies -1341.202211 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0039 -0.0023 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8134 -74.6658 -111.6936 2.4570 4.7812 -8.4693

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