GENERAL INFO

Title: c3ab-cmda-irc-fm-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320701
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27ClNO5Rh
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: -1741.69352597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1775 0.2870 11.5988 12.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2969 -165.0043 -191.7703 -15.8134 4.3229 -8.5206

JOB |

Energies

Energy Value Units
SCF Done: -1741.69352597 Eh
Zero-point correction 0.440667 Eh
Thermal correction to Energy 0.472955 Eh
Thermal correction to Enthalpy 0.473899 Eh
Thermal correction to Gibbs Free Energy 0.377167 Eh
Sum of electronic and zero-point Energies -1741.252858 Eh
Sum of electronic and thermal Energies -1741.220571 Eh
Sum of electronic and thermal Enthalpies -1741.219627 Eh
Sum of electronic and thermal Free Energies -1741.316359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1775 0.2870 11.5988 12.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2969 -165.0043 -191.7703 -15.8134 4.3229 -8.5206

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