GENERAL INFO

Title: /Catalytic_cycle_4 T4Syn_Re_Down_Cis_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19368
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C38H37N3O3
Calculation type: Single point TS
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1858.06776467 Eh
Zero-point correction 0.673608 Eh
Thermal correction to Energy 0.711196 Eh
Thermal correction to Enthalpy 0.712140 Eh
Thermal correction to Gibbs Free Energy 0.603612 Eh
Sum of electronic and zero-point Energies -1857.394157 Eh
Sum of electronic and thermal Energies -1857.356569 Eh
Sum of electronic and thermal Enthalpies -1857.355624 Eh
Sum of electronic and thermal Free Energies -1857.464152 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4709 6.8079 3.0194 8.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9002 -260.2158 -237.2350 -6.3553 -22.9254 5.5060

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