GENERAL INFO

Title: Direct_ax_proton_transfer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193252
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: -402.048355060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5607 -0.0012 2.4709 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2882 -42.0250 -50.1508 0.0016 -9.5387 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -402.048355060 Eh
Zero-point correction 0.162381 Eh
Thermal correction to Energy 0.173465 Eh
Thermal correction to Enthalpy 0.174647 Eh
Thermal correction to Gibbs Free Energy 0.123891 Eh
Sum of electronic and zero-point Energies -401.885974 Eh
Sum of electronic and thermal Energies -401.874890 Eh
Sum of electronic and thermal Enthalpies -401.873708 Eh
Sum of electronic and thermal Free Energies -401.924464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5607 -0.0012 2.4709 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2882 -42.0250 -50.1508 0.0016 -9.5387 0.0010

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