GENERAL INFO

Title: Direct_eq_proton_transfer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C5H11NO2
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: -402.047902201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1923 -0.0011 0.2379 5.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9999 -42.0798 -46.7146 0.0030 -0.0749 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -402.047902201 Eh
Zero-point correction 0.162547 Eh
Thermal correction to Energy 0.173503 Eh
Thermal correction to Enthalpy 0.174684 Eh
Thermal correction to Gibbs Free Energy 0.124445 Eh
Sum of electronic and zero-point Energies -401.885355 Eh
Sum of electronic and thermal Energies -401.874400 Eh
Sum of electronic and thermal Enthalpies -401.873218 Eh
Sum of electronic and thermal Free Energies -401.923457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1923 -0.0011 0.2379 5.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9999 -42.0798 -46.7146 0.0030 -0.0749 0.0003

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