GENERAL INFO

Title: /R_PhI pCN-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43196
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C7H4IN
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -335.317699787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2951 -0.0002 0.0017 4.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6265 -56.1801 -68.0064 3.5338 -0.0069 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -335.317699787 Eh
Zero-point correction 0.088898 Eh
Thermal correction to Energy 0.096557 Eh
Thermal correction to Enthalpy 0.097502 Eh
Thermal correction to Gibbs Free Energy 0.054509 Eh
Sum of electronic and zero-point Energies -335.228802 Eh
Sum of electronic and thermal Energies -335.221142 Eh
Sum of electronic and thermal Enthalpies -335.220198 Eh
Sum of electronic and thermal Free Energies -335.263190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2951 -0.0002 0.0017 4.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6265 -56.1801 -68.0064 3.5338 -0.0069 -0.0061

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