GENERAL INFO

Title: /Catalytic_cycle_3 T4Syn_Re_Down_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19410
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C43H38BrN3O3
Calculation type: Single point TS
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -4622.89890072 Eh
Zero-point correction 0.717261 Eh
Thermal correction to Energy 0.759208 Eh
Thermal correction to Enthalpy 0.760152 Eh
Thermal correction to Gibbs Free Energy 0.640724 Eh
Sum of electronic and zero-point Energies -4622.181640 Eh
Sum of electronic and thermal Energies -4622.139693 Eh
Sum of electronic and thermal Enthalpies -4622.138749 Eh
Sum of electronic and thermal Free Energies -4622.258177 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9236 3.7464 3.6193 5.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8013 -319.2991 -285.6167 -6.4498 -24.8133 16.2650

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