GENERAL INFO

Title: /Catalytic_cycle_3 I3_Si_Up_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19403
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: -4046.95565851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0809 -8.4199 3.6238 9.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4764 -244.8144 -226.9947 -3.4905 -4.8101 13.3943

JOB |

Energies

Energy Value Units
SCF Done: -4046.95565851 Eh
Zero-point correction 0.521464 Eh
Thermal correction to Energy 0.552887 Eh
Thermal correction to Enthalpy 0.553832 Eh
Thermal correction to Gibbs Free Energy 0.454298 Eh
Sum of electronic and zero-point Energies -4046.434194 Eh
Sum of electronic and thermal Energies -4046.402771 Eh
Sum of electronic and thermal Enthalpies -4046.401827 Eh
Sum of electronic and thermal Free Energies -4046.501361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0809 -8.4199 3.6238 9.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4764 -244.8144 -226.9946 -3.4905 -4.8101 13.3943

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