GENERAL INFO

Title: N-methylformanilide-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193724
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: -439.968611501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9601 1.3823 0.6072 4.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0721 -51.8096 -61.4273 5.6020 2.9932 -1.3183

JOB |

Energies

Energy Value Units
SCF Done: -439.968611501 Eh
Zero-point correction 0.154609 Eh
Thermal correction to Energy 0.168099 Eh
Thermal correction to Enthalpy 0.169281 Eh
Thermal correction to Gibbs Free Energy 0.113104 Eh
Sum of electronic and zero-point Energies -439.814002 Eh
Sum of electronic and thermal Energies -439.800513 Eh
Sum of electronic and thermal Enthalpies -439.799331 Eh
Sum of electronic and thermal Free Energies -439.855507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9601 1.3823 0.6072 4.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0721 -51.8096 -61.4273 5.6020 2.9932 -1.3183

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