GENERAL INFO

Title: N-methylformanilide-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193723
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 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: -439.965178533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1175 4.2683 1.0869 4.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2103 -58.5864 -62.3927 9.5282 2.8753 -3.4892

JOB |

Energies

Energy Value Units
SCF Done: -439.965178533 Eh
Zero-point correction 0.154864 Eh
Thermal correction to Energy 0.168191 Eh
Thermal correction to Enthalpy 0.169373 Eh
Thermal correction to Gibbs Free Energy 0.113236 Eh
Sum of electronic and zero-point Energies -439.810315 Eh
Sum of electronic and thermal Energies -439.796988 Eh
Sum of electronic and thermal Enthalpies -439.795806 Eh
Sum of electronic and thermal Free Energies -439.851942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1175 4.2683 1.0869 4.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2103 -58.5864 -62.3927 9.5283 2.8753 -3.4892

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