GENERAL INFO

Title: c5ab-ened2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320669
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C18H23NO7Rh
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: -1391.14546030 Eh
Zero-point correction 0.394648 Eh
Thermal correction to Energy 0.423178 Eh
Thermal correction to Enthalpy 0.424122 Eh
Thermal correction to Gibbs Free Energy 0.333728 Eh
Sum of electronic and zero-point Energies -1390.750813 Eh
Sum of electronic and thermal Energies -1390.722282 Eh
Sum of electronic and thermal Enthalpies -1390.721338 Eh
Sum of electronic and thermal Free Energies -1390.811732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0908 -6.1526 0.7317 6.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5649 -140.3195 -142.8783 -22.3688 3.4907 2.6806

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