GENERAL INFO

Title: c3ab-cmda-irc-rm-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320702
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: -1741.70520009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2453 -7.7453 -5.4727 9.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1290 -171.3343 -177.5029 8.2956 -6.9693 -7.7388

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Energies

Energy Value Units
SCF Done: -1741.70520009 Eh
Zero-point correction 0.441646 Eh
Thermal correction to Energy 0.473707 Eh
Thermal correction to Enthalpy 0.474651 Eh
Thermal correction to Gibbs Free Energy 0.377900 Eh
Sum of electronic and zero-point Energies -1741.263554 Eh
Sum of electronic and thermal Energies -1741.231493 Eh
Sum of electronic and thermal Enthalpies -1741.230549 Eh
Sum of electronic and thermal Free Energies -1741.327300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2454 -7.7453 -5.4727 9.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1290 -171.3343 -177.5029 8.2956 -6.9692 -7.7389

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