GENERAL INFO

Title: c5ab-cmda-irc-fm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320647
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: -1545.13217859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4736 -0.0518 -5.9365 7.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8705 -134.2854 -141.5530 11.6303 8.4590 -5.4622

JOB |

Energies

Energy Value Units
SCF Done: -1545.13217859 Eh
Zero-point correction 0.300914 Eh
Thermal correction to Energy 0.325166 Eh
Thermal correction to Enthalpy 0.326111 Eh
Thermal correction to Gibbs Free Energy 0.242167 Eh
Sum of electronic and zero-point Energies -1544.831265 Eh
Sum of electronic and thermal Energies -1544.807012 Eh
Sum of electronic and thermal Enthalpies -1544.806068 Eh
Sum of electronic and thermal Free Energies -1544.890012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4736 -0.0518 -5.9365 7.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8705 -134.2854 -141.5530 11.6303 8.4590 -5.4622

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