GENERAL INFO

Title: Protonation_eq_with_Methyl_formanilide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193247
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: -842.090388084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9633 -4.9129 -1.4383 5.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6205 -130.9588 -99.7526 0.9232 8.2733 2.0211

JOB |

Energies

Energy Value Units
SCF Done: -842.090388084 Eh
Zero-point correction 0.320103 Eh
Thermal correction to Energy 0.346073 Eh
Thermal correction to Enthalpy 0.347254 Eh
Thermal correction to Gibbs Free Energy 0.260502 Eh
Sum of electronic and zero-point Energies -841.770285 Eh
Sum of electronic and thermal Energies -841.744315 Eh
Sum of electronic and thermal Enthalpies -841.743134 Eh
Sum of electronic and thermal Free Energies -841.829886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9633 -4.9129 -1.4383 5.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6205 -130.9588 -99.7526 0.9232 8.2733 2.0211

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