GENERAL INFO

Title: /0L I4_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93473
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: -529.868585958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 -0.0027 0.2884 0.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7476 -67.9849 -66.8404 -0.0097 -0.4220 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -529.868585958 Eh
Zero-point correction 0.089547 Eh
Thermal correction to Energy 0.100342 Eh
Thermal correction to Enthalpy 0.101286 Eh
Thermal correction to Gibbs Free Energy 0.050442 Eh
Sum of electronic and zero-point Energies -529.779039 Eh
Sum of electronic and thermal Energies -529.768244 Eh
Sum of electronic and thermal Enthalpies -529.767300 Eh
Sum of electronic and thermal Free Energies -529.818144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 -0.0027 0.2884 0.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7477 -67.9849 -66.8404 -0.0097 -0.4220 -0.0031

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