GENERAL INFO

Title: /0L I6_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93481
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C6H5O4Rh
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: -643.221506035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 0.0044 -1.7423 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2409 -79.4703 -81.2192 -0.0187 6.1102 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -643.221506035 Eh
Zero-point correction 0.099533 Eh
Thermal correction to Energy 0.113186 Eh
Thermal correction to Enthalpy 0.114131 Eh
Thermal correction to Gibbs Free Energy 0.056687 Eh
Sum of electronic and zero-point Energies -643.121973 Eh
Sum of electronic and thermal Energies -643.108320 Eh
Sum of electronic and thermal Enthalpies -643.107375 Eh
Sum of electronic and thermal Free Energies -643.164819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 0.0044 -1.7423 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2409 -79.4703 -81.2192 -0.0187 6.1102 0.0090

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