GENERAL INFO

Title: /reactants PhCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329844
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C7H5N
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -324.613058465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 3.0053 4.4999 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0828 -1.7034 1.9145 22.7366 41.9006 46.3071

JOB |

Energies

Energy Value Units
SCF Done: -324.613058465 Eh
Zero-point correction 0.099014 Eh
Thermal correction to Energy 0.105117 Eh
Thermal correction to Enthalpy 0.106062 Eh
Thermal correction to Gibbs Free Energy 0.068749 Eh
Sum of electronic and zero-point Energies -324.514044 Eh
Sum of electronic and thermal Energies -324.507941 Eh
Sum of electronic and thermal Enthalpies -324.506997 Eh
Sum of electronic and thermal Free Energies -324.544309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 3.0053 4.4999 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0828 -1.7034 1.9145 22.7366 41.9006 46.3071

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