GENERAL INFO

Title: /R_PhI mNO2-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43204
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C6H4INO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -447.575068078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1608 4.9210 0.4468 5.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9968 -71.5556 -72.0826 -6.7372 -0.6066 -0.7692

JOB |

Energies

Energy Value Units
SCF Done: -447.575068078 Eh
Zero-point correction 0.092847 Eh
Thermal correction to Energy 0.101238 Eh
Thermal correction to Enthalpy 0.102182 Eh
Thermal correction to Gibbs Free Energy 0.056780 Eh
Sum of electronic and zero-point Energies -447.482221 Eh
Sum of electronic and thermal Energies -447.473831 Eh
Sum of electronic and thermal Enthalpies -447.472886 Eh
Sum of electronic and thermal Free Energies -447.518288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1608 4.9210 0.4468 5.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9968 -71.5556 -72.0826 -6.7372 -0.6066 -0.7692

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