GENERAL INFO

Title: /HFIP_mechanism I8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103251
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C5H5N2O2
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: -452.925230132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5849 0.0000 -0.0011 12.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0444 -37.2617 -48.7779 0.0000 0.0025 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -452.925230132 Eh
Zero-point correction 0.105088 Eh
Thermal correction to Energy 0.111978 Eh
Thermal correction to Enthalpy 0.112922 Eh
Thermal correction to Gibbs Free Energy 0.072316 Eh
Sum of electronic and zero-point Energies -452.820142 Eh
Sum of electronic and thermal Energies -452.813252 Eh
Sum of electronic and thermal Enthalpies -452.812308 Eh
Sum of electronic and thermal Free Energies -452.852915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5848 0.0000 -0.0011 12.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0444 -37.2617 -48.7779 -0.0000 0.0025 -0.0114

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