GENERAL INFO

Title: c5a-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320728
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27NO5Rh
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: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1281.35732280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6870 -3.4287 -1.4875 3.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7613 -139.5165 -152.2086 -6.0331 6.3199 3.9167

JOB |

Energies

Energy Value Units
SCF Done: -1281.35732280 Eh
Zero-point correction 0.439234 Eh
Thermal correction to Energy 0.469822 Eh
Thermal correction to Enthalpy 0.470766 Eh
Thermal correction to Gibbs Free Energy 0.375970 Eh
Sum of electronic and zero-point Energies -1280.918089 Eh
Sum of electronic and thermal Energies -1280.887501 Eh
Sum of electronic and thermal Enthalpies -1280.886556 Eh
Sum of electronic and thermal Free Energies -1280.981353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6870 -3.4287 -1.4875 3.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7613 -139.5165 -152.2086 -6.0331 6.3199 3.9167

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