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 Aniline
Eps= 6.888200
Eps(inf)= 2.516348

JOB |

Energies

Energy Value Units
SCF Done: -381.607577481 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2034 -7.8726 0.6784 7.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8693 -73.3375 -38.9881 -2.9105 0.3117 1.4573

JOB |

Energies

Energy Value Units
SCF Done: -381.607577481 Eh
Zero-point correction 0.100330 Eh
Thermal correction to Energy 0.106675 Eh
Thermal correction to Enthalpy 0.107620 Eh
Thermal correction to Gibbs Free Energy 0.069888 Eh
Sum of electronic and zero-point Energies -381.507248 Eh
Sum of electronic and thermal Energies -381.500902 Eh
Sum of electronic and thermal Enthalpies -381.499958 Eh
Sum of electronic and thermal Free Energies -381.537690 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1858 -6.9577 0.8059 7.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1538 -69.1144 -38.4191 -2.7112 -0.8201 1.7419

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