GENERAL INFO

Title: c5ab-sbf-cp-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320717
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27SbF6NO5Rh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1885.92686536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9215 6.4492 0.3366 17.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1933 -203.0136 -201.7060 24.3877 5.3136 2.6605

JOB |

Energies

Energy Value Units
SCF Done: -1885.92686536 Eh
Zero-point correction 0.450473 Eh
Thermal correction to Energy 0.490278 Eh
Thermal correction to Enthalpy 0.491223 Eh
Thermal correction to Gibbs Free Energy 0.375649 Eh
Sum of electronic and zero-point Energies -1885.476392 Eh
Sum of electronic and thermal Energies -1885.436587 Eh
Sum of electronic and thermal Enthalpies -1885.435643 Eh
Sum of electronic and thermal Free Energies -1885.551216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9215 6.4492 0.3366 17.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1933 -203.0137 -201.7060 24.3877 5.3136 2.6605

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