GENERAL INFO

Title: /R_PhI mNH2-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43206
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C6H6IN
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: -298.432981272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1887 -1.6510 -1.6381 3.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4394 -53.1445 -65.3110 -1.0666 2.4989 3.2903

JOB |

Energies

Energy Value Units
SCF Done: -298.432981272 Eh
Zero-point correction 0.106838 Eh
Thermal correction to Energy 0.114123 Eh
Thermal correction to Enthalpy 0.115068 Eh
Thermal correction to Gibbs Free Energy 0.073535 Eh
Sum of electronic and zero-point Energies -298.326144 Eh
Sum of electronic and thermal Energies -298.318858 Eh
Sum of electronic and thermal Enthalpies -298.317914 Eh
Sum of electronic and thermal Free Energies -298.359446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1887 -1.6510 -1.6381 3.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4394 -53.1445 -65.3110 -1.0666 2.4989 3.2903

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