GENERAL INFO

Title: /Comparison 48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313010
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C12H12O2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -614.914710089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2998 1.7992 -1.7588 2.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3760 -81.4939 -73.4103 -12.9121 9.6871 1.6935

JOB |

Energies

Energy Value Units
SCF Done: -614.914710089 Eh
Zero-point correction 0.213303 Eh
Thermal correction to Energy 0.225270 Eh
Thermal correction to Enthalpy 0.226214 Eh
Thermal correction to Gibbs Free Energy 0.172770 Eh
Sum of electronic and zero-point Energies -614.701407 Eh
Sum of electronic and thermal Energies -614.689440 Eh
Sum of electronic and thermal Enthalpies -614.688496 Eh
Sum of electronic and thermal Free Energies -614.741940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2998 1.7992 -1.7588 2.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3760 -81.4939 -73.4103 -12.9121 9.6871 1.6935

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