GENERAL INFO

Title: c5ab-cmda-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320713
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C18H24ClNO6RhNa
Calculation type: Geometry optimization TS
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: -1939.33684578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7179 -10.5953 0.0110 11.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7832 -208.4869 -181.2901 -22.8978 1.3118 -10.4274

JOB |

Energies

Energy Value Units
SCF Done: -1939.33684578 Eh
Zero-point correction 0.404144 Eh
Thermal correction to Energy 0.436054 Eh
Thermal correction to Enthalpy 0.436998 Eh
Thermal correction to Gibbs Free Energy 0.340169 Eh
Sum of electronic and zero-point Energies -1938.932702 Eh
Sum of electronic and thermal Energies -1938.900792 Eh
Sum of electronic and thermal Enthalpies -1938.899847 Eh
Sum of electronic and thermal Free Energies -1938.996677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7179 -10.5953 0.0110 11.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7832 -208.4869 -181.2901 -22.8978 1.3118 -10.4274

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