GENERAL INFO

Title: /Catalytic_cycle_1 T4Anti_Re_Up_Trans_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19495
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C37H34ClN3O3
Calculation type: Geometry optimization TS
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: -2278.24764696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1976 0.3199 3.0126 7.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2854 -247.1064 -252.9822 -14.2152 -16.4687 8.7892

JOB |

Energies

Energy Value Units
SCF Done: -2278.24764696 Eh
Zero-point correction 0.635049 Eh
Thermal correction to Energy 0.672491 Eh
Thermal correction to Enthalpy 0.673435 Eh
Thermal correction to Gibbs Free Energy 0.564969 Eh
Sum of electronic and zero-point Energies -2277.612598 Eh
Sum of electronic and thermal Energies -2277.575156 Eh
Sum of electronic and thermal Enthalpies -2277.574212 Eh
Sum of electronic and thermal Free Energies -2277.682678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1976 0.3198 3.0126 7.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2855 -247.1064 -252.9822 -14.2152 -16.4687 8.7893

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