GENERAL INFO

Title: /Fukui_indices_ ac_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330639
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C7H6O
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: -345.473420574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3158 2.0280 0.0014 4.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6599 -38.0605 -48.3878 5.2787 0.0047 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -345.473420574 Eh
Zero-point correction 0.111271 Eh
Thermal correction to Energy 0.117552 Eh
Thermal correction to Enthalpy 0.118497 Eh
Thermal correction to Gibbs Free Energy 0.080694 Eh
Sum of electronic and zero-point Energies -345.362150 Eh
Sum of electronic and thermal Energies -345.355868 Eh
Sum of electronic and thermal Enthalpies -345.354924 Eh
Sum of electronic and thermal Free Energies -345.392727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3158 2.0280 0.0014 4.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6599 -38.0605 -48.3878 5.2787 0.0047 -0.0006

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