GENERAL INFO

Title: /Catalytic_cycle_4 I3_Re_Up_Trans_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19364
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: -1282.12376233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2046 -5.8469 0.0636 6.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1829 -180.0722 -169.1615 -4.0383 -4.9620 1.4332

JOB |

Energies

Energy Value Units
SCF Done: -1282.12376233 Eh
Zero-point correction 0.478118 Eh
Thermal correction to Energy 0.504636 Eh
Thermal correction to Enthalpy 0.505580 Eh
Thermal correction to Gibbs Free Energy 0.422019 Eh
Sum of electronic and zero-point Energies -1281.645644 Eh
Sum of electronic and thermal Energies -1281.619126 Eh
Sum of electronic and thermal Enthalpies -1281.618182 Eh
Sum of electronic and thermal Free Energies -1281.701743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2046 -5.8469 0.0636 6.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1830 -180.0722 -169.1615 -4.0383 -4.9619 1.4332

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