GENERAL INFO

Title: c5b-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320726
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: -1281.33533897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5635 -1.0774 3.4299 7.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5257 -131.0018 -151.8703 -3.1485 7.7265 -2.8876

JOB |

Energies

Energy Value Units
SCF Done: -1281.33533897 Eh
Zero-point correction 0.439083 Eh
Thermal correction to Energy 0.469820 Eh
Thermal correction to Enthalpy 0.470765 Eh
Thermal correction to Gibbs Free Energy 0.374872 Eh
Sum of electronic and zero-point Energies -1280.896255 Eh
Sum of electronic and thermal Energies -1280.865519 Eh
Sum of electronic and thermal Enthalpies -1280.864574 Eh
Sum of electronic and thermal Free Energies -1280.960467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5635 -1.0774 3.4299 7.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5257 -131.0018 -151.8703 -3.1485 7.7265 -2.8876

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