GENERAL INFO

Title: c5a(RhCpClCO3)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320632
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C13H14ClNO6RhNa
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1742.76488907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7920 7.8538 4.3985 11.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5786 -153.4818 -151.2502 -5.1142 17.9835 -9.4928

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Energies

Energy Value Units
SCF Done: -1742.76488907 Eh
Zero-point correction 0.267149 Eh
Thermal correction to Energy 0.291646 Eh
Thermal correction to Enthalpy 0.292590 Eh
Thermal correction to Gibbs Free Energy 0.210071 Eh
Sum of electronic and zero-point Energies -1742.497740 Eh
Sum of electronic and thermal Energies -1742.473243 Eh
Sum of electronic and thermal Enthalpies -1742.472299 Eh
Sum of electronic and thermal Free Energies -1742.554818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7920 7.8538 4.3985 11.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5786 -153.4818 -151.2502 -5.1142 17.9835 -9.4928

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