GENERAL INFO

Title: Deprotonation_ax_with_Methyl_formanilide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193244
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C13H20N2O3
Calculation type: Geometry optimization TS
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: -842.094823435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1352 -5.8434 2.2477 6.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8666 -131.9961 -96.4158 -9.8144 3.2796 1.3340

JOB |

Energies

Energy Value Units
SCF Done: -842.094823435 Eh
Zero-point correction 0.319335 Eh
Thermal correction to Energy 0.345447 Eh
Thermal correction to Enthalpy 0.346628 Eh
Thermal correction to Gibbs Free Energy 0.259020 Eh
Sum of electronic and zero-point Energies -841.775489 Eh
Sum of electronic and thermal Energies -841.749377 Eh
Sum of electronic and thermal Enthalpies -841.748195 Eh
Sum of electronic and thermal Free Energies -841.835803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1352 -5.8434 2.2477 6.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8666 -131.9961 -96.4158 -9.8144 3.2796 1.3340

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