GENERAL INFO

Title: /R_PhI pNH2-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43191
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: -298.433018047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3603 -0.2033 1.4562 4.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6433 -54.3669 -65.3771 -2.9457 -4.6181 2.8233

JOB |

Energies

Energy Value Units
SCF Done: -298.433018047 Eh
Zero-point correction 0.106860 Eh
Thermal correction to Energy 0.114189 Eh
Thermal correction to Enthalpy 0.115133 Eh
Thermal correction to Gibbs Free Energy 0.073525 Eh
Sum of electronic and zero-point Energies -298.326158 Eh
Sum of electronic and thermal Energies -298.318829 Eh
Sum of electronic and thermal Enthalpies -298.317885 Eh
Sum of electronic and thermal Free Energies -298.359493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3603 -0.2033 1.4562 4.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6433 -54.3669 -65.3771 -2.9457 -4.6181 2.8233

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