GENERAL INFO

Title: /Catalytic_cycle_1 T4Anti_Re_Down_Cis_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19510
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: -2278.25962357 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2732 2.3081 2.4078 5.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4424 -253.8814 -254.7008 -11.6127 -23.4397 12.0717

JOB |

Energies

Energy Value Units
SCF Done: -2278.25962357 Eh
Zero-point correction 0.635263 Eh
Thermal correction to Energy 0.672735 Eh
Thermal correction to Enthalpy 0.673680 Eh
Thermal correction to Gibbs Free Energy 0.565560 Eh
Sum of electronic and zero-point Energies -2277.624360 Eh
Sum of electronic and thermal Energies -2277.586888 Eh
Sum of electronic and thermal Enthalpies -2277.585944 Eh
Sum of electronic and thermal Free Energies -2277.694063 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2732 2.3081 2.4078 5.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4424 -253.8814 -254.7008 -11.6127 -23.4397 12.0717

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