GENERAL INFO

Title: /Catalytic_cycle_2 T4Syn_Re_Down_Trans_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19450
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C37H35N3O3
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: -1818.78334208 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3952 4.6692 9.1193 10.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0646 -243.6017 -261.0813 -6.0158 -5.9683 -1.4973

JOB |

Energies

Energy Value Units
SCF Done: -1818.78334208 Eh
Zero-point correction 0.644753 Eh
Thermal correction to Energy 0.680924 Eh
Thermal correction to Enthalpy 0.681868 Eh
Thermal correction to Gibbs Free Energy 0.576755 Eh
Sum of electronic and zero-point Energies -1818.138589 Eh
Sum of electronic and thermal Energies -1818.102418 Eh
Sum of electronic and thermal Enthalpies -1818.101474 Eh
Sum of electronic and thermal Free Energies -1818.206587 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3952 4.6692 9.1194 10.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0647 -243.6018 -261.0815 -6.0158 -5.9682 -1.4973

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