GENERAL INFO

Title: /Catalytic_cycle_3 I3_Re_Down_Trans_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19415
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C30H28BrN3O2
Calculation type: Geometry optimization Minimum
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: -4046.95336487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3039 -5.1439 5.6513 7.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2409 -238.3989 -231.5454 5.7608 -11.0602 -6.6063

JOB |

Energies

Energy Value Units
SCF Done: -4046.95336487 Eh
Zero-point correction 0.522073 Eh
Thermal correction to Energy 0.553089 Eh
Thermal correction to Enthalpy 0.554033 Eh
Thermal correction to Gibbs Free Energy 0.457343 Eh
Sum of electronic and zero-point Energies -4046.431292 Eh
Sum of electronic and thermal Energies -4046.400276 Eh
Sum of electronic and thermal Enthalpies -4046.399331 Eh
Sum of electronic and thermal Free Energies -4046.496022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3039 -5.1439 5.6513 7.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2409 -238.3989 -231.5454 5.7608 -11.0602 -6.6063

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