GENERAL INFO

Title: 11
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1256
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C8H8O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -460.182677511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0175 -1.0146 1.3096 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0245 -52.8596 -56.4736 6.4598 -10.1930 4.3791

JOB |

Energies

Energy Value Units
SCF Done: -460.182677511 Eh
Zero-point correction 0.143597 Eh
Thermal correction to Energy 0.152297 Eh
Thermal correction to Enthalpy 0.153241 Eh
Thermal correction to Gibbs Free Energy 0.107230 Eh
Sum of electronic and zero-point Energies -460.039081 Eh
Sum of electronic and thermal Energies -460.030381 Eh
Sum of electronic and thermal Enthalpies -460.029437 Eh
Sum of electronic and thermal Free Energies -460.075448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0175 -1.0146 1.3096 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0245 -52.8596 -56.4736 6.4597 -10.1930 4.3791

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