GENERAL INFO

Title: /Catalytic_cycle_3 T4Syn_Re_Up_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19422
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C43H38BrN3O3
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: -4622.90943406 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6086 0.7754 3.6736 5.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.4793 -315.3711 -294.9057 -19.5121 -26.1097 11.5451

JOB |

Energies

Energy Value Units
SCF Done: -4622.90943406 Eh
Zero-point correction 0.716186 Eh
Thermal correction to Energy 0.758477 Eh
Thermal correction to Enthalpy 0.759421 Eh
Thermal correction to Gibbs Free Energy 0.638555 Eh
Sum of electronic and zero-point Energies -4622.193248 Eh
Sum of electronic and thermal Energies -4622.150957 Eh
Sum of electronic and thermal Enthalpies -4622.150013 Eh
Sum of electronic and thermal Free Energies -4622.270879 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6086 0.7754 3.6736 5.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.4791 -315.3711 -294.9055 -19.5121 -26.1098 11.5452

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