GENERAL INFO

Title: c5ab-cmda-irc-fm-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320639
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C14H17ClNO5Rh
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: -1545.13217862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4720 -0.0504 -5.9383 7.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8621 -134.2743 -141.5655 11.6152 8.4715 -5.4539

JOB |

Energies

Energy Value Units
SCF Done: -1545.13217862 Eh
Zero-point correction 0.300913 Eh
Thermal correction to Energy 0.325165 Eh
Thermal correction to Enthalpy 0.326110 Eh
Thermal correction to Gibbs Free Energy 0.242173 Eh
Sum of electronic and zero-point Energies -1544.831265 Eh
Sum of electronic and thermal Energies -1544.807013 Eh
Sum of electronic and thermal Enthalpies -1544.806069 Eh
Sum of electronic and thermal Free Energies -1544.890005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4720 -0.0504 -5.9383 7.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8621 -134.2744 -141.5655 11.6152 8.4715 -5.4540

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