ATOM INFO

Atomic coordinates [Å]

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: -1111.20468322 Eh
Zero-point correction 0.475015 Eh
Thermal correction to Energy 0.497593 Eh
Thermal correction to Enthalpy 0.498537 Eh
Thermal correction to Gibbs Free Energy 0.422697 Eh
Sum of electronic and zero-point Energies -1110.729668 Eh
Sum of electronic and thermal Energies -1110.707090 Eh
Sum of electronic and thermal Enthalpies -1110.706146 Eh
Sum of electronic and thermal Free Energies -1110.781986 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3151 -4.3863 0.5329 10.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7299 -164.4274 -146.4078 0.0250 -1.9621 1.4602

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