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 (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: -669.119578864 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8288 -4.3555 -4.9114 7.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7608 -75.9769 -90.2766 4.8879 4.4275 4.7918

JOB |

Energies

Energy Value Units
SCF Done: -669.119578864 Eh
Zero-point correction 0.216318 Eh
Thermal correction to Energy 0.230294 Eh
Thermal correction to Enthalpy 0.231238 Eh
Thermal correction to Gibbs Free Energy 0.173621 Eh
Sum of electronic and zero-point Energies -668.903261 Eh
Sum of electronic and thermal Energies -668.889285 Eh
Sum of electronic and thermal Enthalpies -668.888341 Eh
Sum of electronic and thermal Free Energies -668.945958 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5421 2.9486 -2.6676 4.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0322 -74.9251 -77.9612 -10.2625 2.9755 1.3593

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