GENERAL INFO

Title: /Catalytic_cycle_4 I3_Re_Up_Cis_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19367
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C25H27N3O2
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: -1282.12823045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3238 -5.7761 2.8343 6.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7609 -179.5714 -169.5938 -4.0520 -7.4808 8.7996

JOB |

Energies

Energy Value Units
SCF Done: -1282.12823045 Eh
Zero-point correction 0.477521 Eh
Thermal correction to Energy 0.504490 Eh
Thermal correction to Enthalpy 0.505435 Eh
Thermal correction to Gibbs Free Energy 0.419213 Eh
Sum of electronic and zero-point Energies -1281.650709 Eh
Sum of electronic and thermal Energies -1281.623740 Eh
Sum of electronic and thermal Enthalpies -1281.622796 Eh
Sum of electronic and thermal Free Energies -1281.709018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3238 -5.7761 2.8343 6.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7608 -179.5713 -169.5937 -4.0520 -7.4808 8.7996

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