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: -1111.20927227 Eh
Zero-point correction 0.478956 Eh
Thermal correction to Energy 0.501451 Eh
Thermal correction to Enthalpy 0.502395 Eh
Thermal correction to Gibbs Free Energy 0.427552 Eh
Sum of electronic and zero-point Energies -1110.730316 Eh
Sum of electronic and thermal Energies -1110.707821 Eh
Sum of electronic and thermal Enthalpies -1110.706877 Eh
Sum of electronic and thermal Free Energies -1110.781720 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0591 -3.8356 2.3626 11.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7470 -165.7194 -146.0586 -1.1937 -2.0419 1.3954

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