GENERAL INFO

Title: /Catalytic_cycle_3 I1_Trans_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19432
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: -4046.92361524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5329 -1.5601 7.3256 7.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4552 -221.7103 -228.7199 10.2898 -20.0566 -1.5875

JOB |

Energies

Energy Value Units
SCF Done: -4046.92361524 Eh
Zero-point correction 0.520811 Eh
Thermal correction to Energy 0.552084 Eh
Thermal correction to Enthalpy 0.553028 Eh
Thermal correction to Gibbs Free Energy 0.454978 Eh
Sum of electronic and zero-point Energies -4046.402805 Eh
Sum of electronic and thermal Energies -4046.371531 Eh
Sum of electronic and thermal Enthalpies -4046.370587 Eh
Sum of electronic and thermal Free Energies -4046.468637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5330 -1.5601 7.3256 7.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4552 -221.7103 -228.7199 10.2897 -20.0566 -1.5875

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