GENERAL INFO

Title: c5a-iso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320631
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: -1742.76405641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0856 7.9009 4.1882 11.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4380 -149.0152 -146.0698 -7.2946 17.1583 -12.9067

JOB |

Energies

Energy Value Units
SCF Done: -1742.76405641 Eh
Zero-point correction 0.266939 Eh
Thermal correction to Energy 0.291535 Eh
Thermal correction to Enthalpy 0.292479 Eh
Thermal correction to Gibbs Free Energy 0.209094 Eh
Sum of electronic and zero-point Energies -1742.497117 Eh
Sum of electronic and thermal Energies -1742.472522 Eh
Sum of electronic and thermal Enthalpies -1742.471578 Eh
Sum of electronic and thermal Free Energies -1742.554962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0856 7.9009 4.1882 11.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4380 -149.0152 -146.0698 -7.2946 17.1583 -12.9067

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