GENERAL INFO

Title: /0L I1_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93475
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C4HO4Rh
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: -564.590217977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0227 0.8358 0.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7911 -67.7633 -64.7003 0.0012 -0.0316 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -564.590217977 Eh
Zero-point correction 0.039811 Eh
Thermal correction to Energy 0.050696 Eh
Thermal correction to Enthalpy 0.051640 Eh
Thermal correction to Gibbs Free Energy 0.000871 Eh
Sum of electronic and zero-point Energies -564.550407 Eh
Sum of electronic and thermal Energies -564.539522 Eh
Sum of electronic and thermal Enthalpies -564.538578 Eh
Sum of electronic and thermal Free Energies -564.589347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0227 0.8358 0.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7911 -67.7633 -64.7003 0.0012 -0.0316 0.0197

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