GENERAL INFO

Title: /HFIP_mechanism I1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103236
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -555.867446908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4950 2.1047 -0.2037 5.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2027 -44.7443 -73.7491 -2.4973 -1.3459 2.6940

JOB |

Energies

Energy Value Units
SCF Done: -555.867446908 Eh
Zero-point correction 0.208018 Eh
Thermal correction to Energy 0.219103 Eh
Thermal correction to Enthalpy 0.220047 Eh
Thermal correction to Gibbs Free Energy 0.170650 Eh
Sum of electronic and zero-point Energies -555.659429 Eh
Sum of electronic and thermal Energies -555.648344 Eh
Sum of electronic and thermal Enthalpies -555.647400 Eh
Sum of electronic and thermal Free Energies -555.696797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4950 2.1047 -0.2037 5.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2027 -44.7443 -73.7491 -2.4973 -1.3459 2.6940

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