GENERAL INFO

Title: /Fukui_indices_ ac_CF3_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330645
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C8H5F3O
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: -682.435433396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0023 -5.0142 0.0038 5.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4707 -68.6485 -68.8516 -9.9959 0.0038 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -682.435433396 Eh
Zero-point correction 0.115688 Eh
Thermal correction to Energy 0.125582 Eh
Thermal correction to Enthalpy 0.126526 Eh
Thermal correction to Gibbs Free Energy 0.079048 Eh
Sum of electronic and zero-point Energies -682.319745 Eh
Sum of electronic and thermal Energies -682.309852 Eh
Sum of electronic and thermal Enthalpies -682.308908 Eh
Sum of electronic and thermal Free Energies -682.356385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0023 -5.0142 0.0038 5.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4707 -68.6485 -68.8516 -9.9959 0.0038 0.0105

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