GENERAL INFO

Title: c3ab-cmda-irc-rm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320650
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: -1545.13543041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1111 7.9065 -0.7827 8.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5412 -142.3242 -139.1332 -0.1931 12.3385 -2.7864

JOB |

Energies

Energy Value Units
SCF Done: -1545.13543041 Eh
Zero-point correction 0.301667 Eh
Thermal correction to Energy 0.325296 Eh
Thermal correction to Enthalpy 0.326240 Eh
Thermal correction to Gibbs Free Energy 0.245790 Eh
Sum of electronic and zero-point Energies -1544.833764 Eh
Sum of electronic and thermal Energies -1544.810134 Eh
Sum of electronic and thermal Enthalpies -1544.809190 Eh
Sum of electronic and thermal Free Energies -1544.889641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1111 7.9065 -0.7827 8.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5412 -142.3243 -139.1332 -0.1931 12.3385 -2.7864

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