GENERAL INFO

Title: /Catalytic_cycle_3 T4Anti_Re_Up_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19423
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: -4622.90409879 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4404 1.5180 4.7272 5.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.4201 -306.5125 -296.0394 -17.4572 -15.6522 15.7438

JOB |

Energies

Energy Value Units
SCF Done: -4622.90409879 Eh
Zero-point correction 0.716308 Eh
Thermal correction to Energy 0.758415 Eh
Thermal correction to Enthalpy 0.759359 Eh
Thermal correction to Gibbs Free Energy 0.641806 Eh
Sum of electronic and zero-point Energies -4622.187791 Eh
Sum of electronic and thermal Energies -4622.145684 Eh
Sum of electronic and thermal Enthalpies -4622.144740 Eh
Sum of electronic and thermal Free Energies -4622.262293 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4404 1.5180 4.7271 5.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.4199 -306.5124 -296.0394 -17.4571 -15.6523 15.7438

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