GENERAL INFO

Title: N-methylacetanilide-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C9H11NO
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: -479.258201116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7080 0.0090 -0.0908 4.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5592 -60.0840 -63.0692 -1.1698 1.4114 2.6108

JOB |

Energies

Energy Value Units
SCF Done: -479.258201116 Eh
Zero-point correction 0.181737 Eh
Thermal correction to Energy 0.197805 Eh
Thermal correction to Enthalpy 0.198987 Eh
Thermal correction to Gibbs Free Energy 0.135692 Eh
Sum of electronic and zero-point Energies -479.076464 Eh
Sum of electronic and thermal Energies -479.060396 Eh
Sum of electronic and thermal Enthalpies -479.059214 Eh
Sum of electronic and thermal Free Energies -479.122510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7080 0.0090 -0.0908 4.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5592 -60.0840 -63.0692 -1.1698 1.4114 2.6108

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