GENERAL INFO

Title: /0L I3_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93482
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C5H5O3Rh
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: -529.855515648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.8261 -0.1373 1.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2042 -67.8077 -66.4919 -0.0002 -0.0005 -0.9837

JOB |

Energies

Energy Value Units
SCF Done: -529.855515648 Eh
Zero-point correction 0.086756 Eh
Thermal correction to Energy 0.098049 Eh
Thermal correction to Enthalpy 0.098993 Eh
Thermal correction to Gibbs Free Energy 0.047993 Eh
Sum of electronic and zero-point Energies -529.768759 Eh
Sum of electronic and thermal Energies -529.757467 Eh
Sum of electronic and thermal Enthalpies -529.756522 Eh
Sum of electronic and thermal Free Energies -529.807523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.8261 -0.1373 1.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2042 -67.8077 -66.4919 -0.0002 -0.0005 -0.9837

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