GENERAL INFO

Title: c5ab-cmda-irc-rm-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320700
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: -1741.70872364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9879 -7.3131 3.7556 9.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4374 -174.3139 -170.7117 -15.3705 4.6093 8.5395

JOB |

Energies

Energy Value Units
SCF Done: -1741.70872364 Eh
Zero-point correction 0.440481 Eh
Thermal correction to Energy 0.473453 Eh
Thermal correction to Enthalpy 0.474397 Eh
Thermal correction to Gibbs Free Energy 0.371946 Eh
Sum of electronic and zero-point Energies -1741.268242 Eh
Sum of electronic and thermal Energies -1741.235271 Eh
Sum of electronic and thermal Enthalpies -1741.234327 Eh
Sum of electronic and thermal Free Energies -1741.336778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9879 -7.3131 3.7556 9.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4374 -174.3139 -170.7117 -15.3705 4.6093 8.5395

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