GENERAL INFO

Title: c5ab-sbf-cp-pre
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320718
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27SbF6NO5Rh
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1885.94643703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2134 7.4687 1.2703 18.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2803 -199.0710 -198.2776 26.5670 3.8747 0.3284

JOB |

Energies

Energy Value Units
SCF Done: -1885.94643703 Eh
Zero-point correction 0.449713 Eh
Thermal correction to Energy 0.489525 Eh
Thermal correction to Enthalpy 0.490470 Eh
Thermal correction to Gibbs Free Energy 0.375630 Eh
Sum of electronic and zero-point Energies -1885.496724 Eh
Sum of electronic and thermal Energies -1885.456912 Eh
Sum of electronic and thermal Enthalpies -1885.455967 Eh
Sum of electronic and thermal Free Energies -1885.570807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2134 7.4687 1.2703 18.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2803 -199.0710 -198.2776 26.5670 3.8747 0.3284

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