GENERAL INFO

Title: /Fukui_indices_ FCNbenzyl_react
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330632
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C7H4FN
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -423.600627007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7738 -1.1050 0.0006 7.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1158 -45.2273 -51.7906 1.5332 -0.0048 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -423.600627007 Eh
Zero-point correction 0.092146 Eh
Thermal correction to Energy 0.098990 Eh
Thermal correction to Enthalpy 0.099934 Eh
Thermal correction to Gibbs Free Energy 0.060648 Eh
Sum of electronic and zero-point Energies -423.508481 Eh
Sum of electronic and thermal Energies -423.501637 Eh
Sum of electronic and thermal Enthalpies -423.500693 Eh
Sum of electronic and thermal Free Energies -423.539979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7738 -1.1050 0.0006 7.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1158 -45.2273 -51.7906 1.5332 -0.0048 -0.0009

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