GENERAL INFO

Title: /Fukui_indices_ ac_F_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330642
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C7H5FO
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: -444.684422586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9127 0.0358 0.0006 4.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5514 -48.8173 -51.8732 5.9907 0.0042 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -444.684422586 Eh
Zero-point correction 0.102903 Eh
Thermal correction to Energy 0.110072 Eh
Thermal correction to Enthalpy 0.111016 Eh
Thermal correction to Gibbs Free Energy 0.070889 Eh
Sum of electronic and zero-point Energies -444.581519 Eh
Sum of electronic and thermal Energies -444.574351 Eh
Sum of electronic and thermal Enthalpies -444.573407 Eh
Sum of electronic and thermal Free Energies -444.613533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9127 0.0358 0.0006 4.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5514 -48.8173 -51.8732 5.9907 0.0042 -0.0019

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