GENERAL INFO

Title: TS5a-5b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215554
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C22H24N2O4Rh
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1372.39662855 Eh

Spin

S^2

S**2 before annihilation = 0.7745

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1057 0.4698 0.3619 3.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
380.5610 -205.2428 -207.4395 -29.6371 -87.1903 -20.6190

JOB |

Energies

Energy Value Units
SCF Done: -1372.39662855 Eh
Zero-point correction 0.421790 Eh
Thermal correction to Energy 0.450549 Eh
Thermal correction to Enthalpy 0.451493 Eh
Thermal correction to Gibbs Free Energy 0.361920 Eh
Sum of electronic and zero-point Energies -1371.974838 Eh
Sum of electronic and thermal Energies -1371.946079 Eh
Sum of electronic and thermal Enthalpies -1371.945135 Eh
Sum of electronic and thermal Free Energies -1372.034709 Eh

Spin

S^2

S**2 before annihilation = 0.7745

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1057 0.4698 0.3619 3.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
380.5617 -205.2428 -207.4394 -29.6371 -87.1905 -20.6190

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