GENERAL INFO

Title: TMEO2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1170
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C6H12O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -386.210951445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1161 -1.8219 1.8587 2.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8468 -65.9253 -52.7910 -1.0235 -4.9727 13.9970

JOB |

Energies

Energy Value Units
SCF Done: -386.210951445 Eh
Zero-point correction 0.172342 Eh
Thermal correction to Energy 0.182359 Eh
Thermal correction to Enthalpy 0.183303 Eh
Thermal correction to Gibbs Free Energy 0.138176 Eh
Sum of electronic and zero-point Energies -386.038609 Eh
Sum of electronic and thermal Energies -386.028592 Eh
Sum of electronic and thermal Enthalpies -386.027648 Eh
Sum of electronic and thermal Free Energies -386.072776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1161 -1.8219 1.8587 2.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8468 -65.9253 -52.7910 -1.0235 -4.9727 13.9970

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