GENERAL INFO

Title: c5ab-cp-pre-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320723
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27NO5Rh
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: 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: -1281.32207771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9491 -4.0019 0.5980 4.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6369 -143.9961 -145.3349 6.9927 1.7307 -4.5903

JOB |

Energies

Energy Value Units
SCF Done: -1281.32207771 Eh
Zero-point correction 0.434147 Eh
Thermal correction to Energy 0.464094 Eh
Thermal correction to Enthalpy 0.465038 Eh
Thermal correction to Gibbs Free Energy 0.372791 Eh
Sum of electronic and zero-point Energies -1280.887931 Eh
Sum of electronic and thermal Energies -1280.857984 Eh
Sum of electronic and thermal Enthalpies -1280.857040 Eh
Sum of electronic and thermal Free Energies -1280.949287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9491 -4.0019 0.5980 4.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6369 -143.9961 -145.3350 6.9927 1.7307 -4.5903

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