GENERAL INFO

Title: c5a-iso-s5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320622
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: -1742.76159755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1289 7.3986 3.1593 10.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4497 -152.0123 -158.0835 -9.5725 29.6398 -4.1670

JOB |

Energies

Energy Value Units
SCF Done: -1742.76159755 Eh
Zero-point correction 0.266755 Eh
Thermal correction to Energy 0.291468 Eh
Thermal correction to Enthalpy 0.292412 Eh
Thermal correction to Gibbs Free Energy 0.208645 Eh
Sum of electronic and zero-point Energies -1742.494843 Eh
Sum of electronic and thermal Energies -1742.470129 Eh
Sum of electronic and thermal Enthalpies -1742.469185 Eh
Sum of electronic and thermal Free Energies -1742.552953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1289 7.3986 3.1593 10.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4497 -152.0123 -158.0835 -9.5725 29.6398 -4.1670

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