GENERAL INFO

Title: Methyl_formanilide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C8H9NO
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -439.990828453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1673 -4.8602 0.1630 4.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8576 -55.6472 -62.8930 9.7782 -0.4655 0.1600

JOB |

Energies

Energy Value Units
SCF Done: -439.990828453 Eh
Zero-point correction 0.154806 Eh
Thermal correction to Energy 0.168391 Eh
Thermal correction to Enthalpy 0.169572 Eh
Thermal correction to Gibbs Free Energy 0.111653 Eh
Sum of electronic and zero-point Energies -439.836022 Eh
Sum of electronic and thermal Energies -439.822438 Eh
Sum of electronic and thermal Enthalpies -439.821256 Eh
Sum of electronic and thermal Free Energies -439.879175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1673 -4.8602 0.1630 4.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8576 -55.6472 -62.8930 9.7782 -0.4655 0.1600

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