GENERAL INFO

Title: /side_reactions ts_methanol_formation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103260
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C12H16NO2
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -671.424977076 Eh
Zero-point correction 0.253900 Eh
Thermal correction to Energy 0.268724 Eh
Thermal correction to Enthalpy 0.269668 Eh
Thermal correction to Gibbs Free Energy 0.209955 Eh
Sum of electronic and zero-point Energies -671.171077 Eh
Sum of electronic and thermal Energies -671.156253 Eh
Sum of electronic and thermal Enthalpies -671.155309 Eh
Sum of electronic and thermal Free Energies -671.215022 Eh

Spin

S^2

S**2 before annihilation = 2.0186

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9534 4.2978 0.5471 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3475 -69.0584 -85.7090 -9.1462 8.7814 0.0568

JOB |

Energies

Energy Value Units
SCF Done: -671.424977076 Eh
Zero-point correction 0.253900 Eh
Thermal correction to Energy 0.268724 Eh
Thermal correction to Enthalpy 0.269668 Eh
Thermal correction to Gibbs Free Energy 0.209955 Eh
Sum of electronic and zero-point Energies -671.171077 Eh
Sum of electronic and thermal Energies -671.156253 Eh
Sum of electronic and thermal Enthalpies -671.155309 Eh
Sum of electronic and thermal Free Energies -671.215022 Eh

Spin

S^2

S**2 before annihilation = 2.0186

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9534 4.2978 0.5471 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3475 -69.0584 -85.7090 -9.1462 8.7814 0.0567

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