GENERAL INFO

Title: c3ab-cmdb-pre-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320693
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1741.67802694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1185 -2.9801 -1.2336 7.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0915 -163.9044 -191.3209 9.5080 -12.8396 -8.1245

JOB |

Energies

Energy Value Units
SCF Done: -1741.67802694 Eh
Zero-point correction 0.437963 Eh
Thermal correction to Energy 0.468927 Eh
Thermal correction to Enthalpy 0.469871 Eh
Thermal correction to Gibbs Free Energy 0.377319 Eh
Sum of electronic and zero-point Energies -1741.240064 Eh
Sum of electronic and thermal Energies -1741.209100 Eh
Sum of electronic and thermal Enthalpies -1741.208156 Eh
Sum of electronic and thermal Free Energies -1741.300708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1185 -2.9801 -1.2336 7.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0916 -163.9044 -191.3209 9.5080 -12.8397 -8.1245

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