GENERAL INFO

Title: Deprotonation_eq_with_Methyl_formanilide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193245
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: -842.085289019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2209 1.6089 1.7474 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7008 -110.1894 -102.4405 -2.8964 2.6106 5.0707

JOB |

Energies

Energy Value Units
SCF Done: -842.085289019 Eh
Zero-point correction 0.319550 Eh
Thermal correction to Energy 0.345649 Eh
Thermal correction to Enthalpy 0.346831 Eh
Thermal correction to Gibbs Free Energy 0.258730 Eh
Sum of electronic and zero-point Energies -841.765739 Eh
Sum of electronic and thermal Energies -841.739640 Eh
Sum of electronic and thermal Enthalpies -841.738458 Eh
Sum of electronic and thermal Free Energies -841.826559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2209 1.6089 1.7474 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7008 -110.1894 -102.4405 -2.8964 2.6107 5.0707

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