GENERAL INFO

Title: c5ab-cmda-tscp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320704
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27ClNO5Rh
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: -1741.68466456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1910 -5.3347 4.5344 10.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5966 -177.5554 -170.9520 -15.3881 10.4913 8.0910

JOB |

Energies

Energy Value Units
SCF Done: -1741.68466456 Eh
Zero-point correction 0.435696 Eh
Thermal correction to Energy 0.467652 Eh
Thermal correction to Enthalpy 0.468597 Eh
Thermal correction to Gibbs Free Energy 0.371425 Eh
Sum of electronic and zero-point Energies -1741.248968 Eh
Sum of electronic and thermal Energies -1741.217012 Eh
Sum of electronic and thermal Enthalpies -1741.216068 Eh
Sum of electronic and thermal Free Energies -1741.313240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1910 -5.3347 4.5345 10.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5966 -177.5554 -170.9520 -15.3881 10.4913 8.0910

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