GENERAL INFO

Title: /HFIP_mechanism 2h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103239
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C6H7N2O3
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: -567.303294387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7329 0.0061 0.7488 8.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0563 -47.7559 -59.2175 -0.1250 -6.7320 0.7736

JOB |

Energies

Energy Value Units
SCF Done: -567.303294387 Eh
Zero-point correction 0.135641 Eh
Thermal correction to Energy 0.144365 Eh
Thermal correction to Enthalpy 0.145309 Eh
Thermal correction to Gibbs Free Energy 0.100920 Eh
Sum of electronic and zero-point Energies -567.167653 Eh
Sum of electronic and thermal Energies -567.158930 Eh
Sum of electronic and thermal Enthalpies -567.157985 Eh
Sum of electronic and thermal Free Energies -567.202374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7329 0.0061 0.7488 8.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0563 -47.7559 -59.2175 -0.1250 -6.7320 0.7736

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