GENERAL INFO

Title: Concerted_proton_transfer_with_methanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193283
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C4H13NO2
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: -365.199855280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5557 -3.6393 1.2019 8.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0196 -49.4108 -46.3290 0.0726 3.9970 -2.5390

JOB |

Energies

Energy Value Units
SCF Done: -365.199855280 Eh
Zero-point correction 0.174679 Eh
Thermal correction to Energy 0.188455 Eh
Thermal correction to Enthalpy 0.189637 Eh
Thermal correction to Gibbs Free Energy 0.132544 Eh
Sum of electronic and zero-point Energies -365.025177 Eh
Sum of electronic and thermal Energies -365.011400 Eh
Sum of electronic and thermal Enthalpies -365.010219 Eh
Sum of electronic and thermal Free Energies -365.067311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5557 -3.6393 1.2019 8.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0196 -49.4108 -46.3290 0.0726 3.9970 -2.5390

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