GENERAL INFO

Title: Aniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C6H7N
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 50.00000 atm

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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -287.406606469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6068 -0.0013 1.0776 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0754 -36.2109 -47.3158 -0.0064 3.3744 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -287.406606469 Eh
Zero-point correction 0.116401 Eh
Thermal correction to Energy 0.125509 Eh
Thermal correction to Enthalpy 0.126691 Eh
Thermal correction to Gibbs Free Energy 0.082338 Eh
Sum of electronic and zero-point Energies -287.290206 Eh
Sum of electronic and thermal Energies -287.281098 Eh
Sum of electronic and thermal Enthalpies -287.279916 Eh
Sum of electronic and thermal Free Energies -287.324269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6068 -0.0013 1.0776 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0754 -36.2109 -47.3158 -0.0064 3.3744 0.0054

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