GENERAL INFO

Title: Deprotonation_with_tertbutyl-methylphenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193275
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C18H33NO2
Calculation type: Single point Structure
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -910.376263463 Eh
Zero-point correction 0.478042 Eh
Thermal correction to Energy 0.515463 Eh
Thermal correction to Enthalpy 0.516644 Eh
Thermal correction to Gibbs Free Energy 0.408831 Eh
Sum of electronic and zero-point Energies -909.898221 Eh
Sum of electronic and thermal Energies -909.860801 Eh
Sum of electronic and thermal Enthalpies -909.859619 Eh
Sum of electronic and thermal Free Energies -909.967433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0666 5.9062 8.0924 10.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8041 -120.6270 -143.0481 0.6012 2.5072 11.8538

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