GENERAL INFO

Title: N-methylaniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C7H9N
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: -326.680166980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0833 -0.5808 0.5745 2.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7245 -42.7985 -53.8139 -0.9798 1.0829 -0.9971

JOB |

Energies

Energy Value Units
SCF Done: -326.680166980 Eh
Zero-point correction 0.144659 Eh
Thermal correction to Energy 0.155737 Eh
Thermal correction to Enthalpy 0.156918 Eh
Thermal correction to Gibbs Free Energy 0.107725 Eh
Sum of electronic and zero-point Energies -326.535508 Eh
Sum of electronic and thermal Energies -326.524430 Eh
Sum of electronic and thermal Enthalpies -326.523249 Eh
Sum of electronic and thermal Free Energies -326.572442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0833 -0.5808 0.5745 2.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7245 -42.7985 -53.8139 -0.9798 1.0829 -0.9971

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