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: -821.929548327 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6222 -4.9090 3.0094 6.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0505 -87.4899 -111.3886 1.3052 -8.1992 8.4541

JOB |

Energies

Energy Value Units
SCF Done: -821.929548327 Eh
Zero-point correction 0.259801 Eh
Thermal correction to Energy 0.276361 Eh
Thermal correction to Enthalpy 0.277306 Eh
Thermal correction to Gibbs Free Energy 0.214502 Eh
Sum of electronic and zero-point Energies -821.669747 Eh
Sum of electronic and thermal Energies -821.653187 Eh
Sum of electronic and thermal Enthalpies -821.652243 Eh
Sum of electronic and thermal Free Energies -821.715046 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3909 -2.4327 0.0797 4.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4502 -87.0301 -103.8364 2.5425 -8.7209 5.3442

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