GENERAL INFO

Title: /Catalytic_cycle_3 I1_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19434
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: -4046.92917419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6183 -2.6951 7.6566 8.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2388 -215.9944 -236.0980 0.9599 -12.2824 0.9274

JOB |

Energies

Energy Value Units
SCF Done: -4046.92917419 Eh
Zero-point correction 0.520773 Eh
Thermal correction to Energy 0.551859 Eh
Thermal correction to Enthalpy 0.552804 Eh
Thermal correction to Gibbs Free Energy 0.456624 Eh
Sum of electronic and zero-point Energies -4046.408401 Eh
Sum of electronic and thermal Energies -4046.377315 Eh
Sum of electronic and thermal Enthalpies -4046.376371 Eh
Sum of electronic and thermal Free Energies -4046.472551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6183 -2.6951 7.6566 8.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2389 -215.9944 -236.0981 0.9599 -12.2824 0.9274

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