GENERAL INFO

Title: /Catalytic_cycle_1 I3_Re_Down_Cis_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19511
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C30H29N3O2
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: -1473.66489507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 -3.7502 6.9778 7.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9798 -202.9929 -210.3775 -1.5249 -7.8047 8.4867

JOB |

Energies

Energy Value Units
SCF Done: -1473.66489507 Eh
Zero-point correction 0.532313 Eh
Thermal correction to Energy 0.562027 Eh
Thermal correction to Enthalpy 0.562971 Eh
Thermal correction to Gibbs Free Energy 0.470332 Eh
Sum of electronic and zero-point Energies -1473.132582 Eh
Sum of electronic and thermal Energies -1473.102868 Eh
Sum of electronic and thermal Enthalpies -1473.101924 Eh
Sum of electronic and thermal Free Energies -1473.194563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 -3.7502 6.9778 7.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9799 -202.9929 -210.3775 -1.5249 -7.8047 8.4868

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