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: -438.672387190 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8482 2.4677 0.3539 2.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8771 -60.9489 -63.0058 -4.4443 1.7917 -3.0128

JOB |

Energies

Energy Value Units
SCF Done: -438.672387190 Eh
Zero-point correction 0.201371 Eh
Thermal correction to Energy 0.210256 Eh
Thermal correction to Enthalpy 0.211200 Eh
Thermal correction to Gibbs Free Energy 0.167075 Eh
Sum of electronic and zero-point Energies -438.471016 Eh
Sum of electronic and thermal Energies -438.462131 Eh
Sum of electronic and thermal Enthalpies -438.461187 Eh
Sum of electronic and thermal Free Energies -438.505312 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0124 3.1308 0.6550 3.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8283 -61.1807 -62.4667 -5.3002 0.7404 -2.0092

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