GENERAL INFO

Title: /Catalytic_cycle_1 T4Syn_Si_Up_Trans_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19488
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C37H34ClN3O3
Calculation type: Geometry optimization TS
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -2278.23501686 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5070 1.4828 8.0524 9.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3789 -257.0178 -258.9688 3.9559 -5.8182 1.2369

JOB |

Energies

Energy Value Units
SCF Done: -2278.23501686 Eh
Zero-point correction 0.634661 Eh
Thermal correction to Energy 0.672380 Eh
Thermal correction to Enthalpy 0.673324 Eh
Thermal correction to Gibbs Free Energy 0.563339 Eh
Sum of electronic and zero-point Energies -2277.600356 Eh
Sum of electronic and thermal Energies -2277.562637 Eh
Sum of electronic and thermal Enthalpies -2277.561693 Eh
Sum of electronic and thermal Free Energies -2277.671677 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5070 1.4828 8.0524 9.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3789 -257.0177 -258.9687 3.9559 -5.8181 1.2370

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