GENERAL INFO

Title: /R_PhI mCN-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43215
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C7H4IN
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: -335.316977107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1989 5.0637 0.6851 5.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9192 -69.7223 -68.1173 -10.6773 -1.6483 -0.4513

JOB |

Energies

Energy Value Units
SCF Done: -335.316977107 Eh
Zero-point correction 0.088884 Eh
Thermal correction to Energy 0.096538 Eh
Thermal correction to Enthalpy 0.097482 Eh
Thermal correction to Gibbs Free Energy 0.054443 Eh
Sum of electronic and zero-point Energies -335.228093 Eh
Sum of electronic and thermal Energies -335.220439 Eh
Sum of electronic and thermal Enthalpies -335.219495 Eh
Sum of electronic and thermal Free Energies -335.262534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1989 5.0637 0.6851 5.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9192 -69.7223 -68.1173 -10.6773 -1.6483 -0.4513

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