GENERAL INFO

Title: /0L I2_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93480
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C3HO3Rh
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: -451.243273721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.8957 0.0002 0.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7203 -56.8251 -53.2216 0.0065 0.0000 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -451.243273721 Eh
Zero-point correction 0.031314 Eh
Thermal correction to Energy 0.039593 Eh
Thermal correction to Enthalpy 0.040537 Eh
Thermal correction to Gibbs Free Energy -0.003921 Eh
Sum of electronic and zero-point Energies -451.211960 Eh
Sum of electronic and thermal Energies -451.203681 Eh
Sum of electronic and thermal Enthalpies -451.202737 Eh
Sum of electronic and thermal Free Energies -451.247194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.8957 0.0002 0.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7203 -56.8251 -53.2216 0.0065 0.0000 0.0007

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