GENERAL INFO

Title: /HFIP_mechanism ²R1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103240
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H13NO
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -556.464430567 Eh

Spin

S^2

S**2 before annihilation = 0.7665

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9465 0.5285 -0.4661 4.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8172 -52.6391 -72.8096 -2.9446 0.7863 -2.9832

JOB |

Energies

Energy Value Units
SCF Done: -556.464430567 Eh
Zero-point correction 0.219798 Eh
Thermal correction to Energy 0.230965 Eh
Thermal correction to Enthalpy 0.231909 Eh
Thermal correction to Gibbs Free Energy 0.181919 Eh
Sum of electronic and zero-point Energies -556.244633 Eh
Sum of electronic and thermal Energies -556.233466 Eh
Sum of electronic and thermal Enthalpies -556.232522 Eh
Sum of electronic and thermal Free Energies -556.282512 Eh

Spin

S^2

S**2 before annihilation = 0.7665

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9465 0.5285 -0.4661 4.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8172 -52.6391 -72.8096 -2.9446 0.7863 -2.9832

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