GENERAL INFO

Title: c6h4ome_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66940
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -346.306461040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 1.8036 -3.6241 4.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7105 -54.1002 -63.8136 0.0150 -0.0685 9.3487

JOB |

Energies

Energy Value Units
SCF Done: -346.306461040 Eh
Zero-point correction 0.118001 Eh
Thermal correction to Energy 0.125195 Eh
Thermal correction to Enthalpy 0.126139 Eh
Thermal correction to Gibbs Free Energy 0.084443 Eh
Sum of electronic and zero-point Energies -346.188461 Eh
Sum of electronic and thermal Energies -346.181267 Eh
Sum of electronic and thermal Enthalpies -346.180322 Eh
Sum of electronic and thermal Free Energies -346.222018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 1.8036 -3.6241 4.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7105 -54.1002 -63.8136 0.0150 -0.0685 9.3487

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