GENERAL INFO

Title: /0L I8_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93485
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C6H7O4Rh
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -644.398488727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 -1.7161 -0.1009 2.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9887 -81.7462 -79.8146 -5.5664 -4.0213 -1.3105

JOB |

Energies

Energy Value Units
SCF Done: -644.398488727 Eh
Zero-point correction 0.115708 Eh
Thermal correction to Energy 0.129931 Eh
Thermal correction to Enthalpy 0.130876 Eh
Thermal correction to Gibbs Free Energy 0.072342 Eh
Sum of electronic and zero-point Energies -644.282781 Eh
Sum of electronic and thermal Energies -644.268557 Eh
Sum of electronic and thermal Enthalpies -644.267613 Eh
Sum of electronic and thermal Free Energies -644.326147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 -1.7161 -0.1009 2.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9887 -81.7462 -79.8146 -5.5664 -4.0213 -1.3105

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