GENERAL INFO

Title: Protonation_with_trimethylphenol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C12H21NO2
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: -674.690879784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3338 -4.2047 2.7106 8.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6581 -93.0733 -95.0124 12.6363 -2.1675 -0.3419

JOB |

Energies

Energy Value Units
SCF Done: -674.690879784 Eh
Zero-point correction 0.310058 Eh
Thermal correction to Energy 0.335971 Eh
Thermal correction to Enthalpy 0.337153 Eh
Thermal correction to Gibbs Free Energy 0.251837 Eh
Sum of electronic and zero-point Energies -674.380821 Eh
Sum of electronic and thermal Energies -674.354909 Eh
Sum of electronic and thermal Enthalpies -674.353727 Eh
Sum of electronic and thermal Free Energies -674.439042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3339 -4.2047 2.7106 8.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6581 -93.0733 -95.0124 12.6363 -2.1675 -0.3419

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