GENERAL INFO

Title: c6h4ome_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67045
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H7O
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -346.311563169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 2.1177 -3.2656 3.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6328 -53.7030 -62.3247 0.0197 -0.0645 10.9277

JOB |

Energies

Energy Value Units
SCF Done: -346.311563169 Eh
Zero-point correction 0.118483 Eh
Thermal correction to Energy 0.124732 Eh
Thermal correction to Enthalpy 0.125676 Eh
Thermal correction to Gibbs Free Energy 0.088093 Eh
Sum of electronic and zero-point Energies -346.193080 Eh
Sum of electronic and thermal Energies -346.186832 Eh
Sum of electronic and thermal Enthalpies -346.185887 Eh
Sum of electronic and thermal Free Energies -346.223470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 2.1177 -3.2656 3.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6328 -53.7030 -62.3247 0.0197 -0.0645 10.9277

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