GENERAL INFO

Title: c5ab-cp-pre
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320725
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -1281.32225855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6085 -4.4770 0.4906 4.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0919 -145.2530 -145.0096 8.2226 2.2000 -5.0171

JOB |

Energies

Energy Value Units
SCF Done: -1281.32225855 Eh
Zero-point correction 0.433964 Eh
Thermal correction to Energy 0.464029 Eh
Thermal correction to Enthalpy 0.464973 Eh
Thermal correction to Gibbs Free Energy 0.372186 Eh
Sum of electronic and zero-point Energies -1280.888294 Eh
Sum of electronic and thermal Energies -1280.858230 Eh
Sum of electronic and thermal Enthalpies -1280.857286 Eh
Sum of electronic and thermal Free Energies -1280.950072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6085 -4.4770 0.4906 4.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0919 -145.2530 -145.0096 8.2226 2.2000 -5.0171

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