GENERAL INFO

Title: /Catalytic_cycle_4 T4Syn_Re_Down_Trans_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19359
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C38H37N3O3
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: -1858.04325841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0516 6.3399 9.8886 11.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6736 -246.6185 -275.0427 -7.0057 -1.1825 -9.0837

JOB |

Energies

Energy Value Units
SCF Done: -1858.04325841 Eh
Zero-point correction 0.673179 Eh
Thermal correction to Energy 0.710424 Eh
Thermal correction to Enthalpy 0.711368 Eh
Thermal correction to Gibbs Free Energy 0.605851 Eh
Sum of electronic and zero-point Energies -1857.370079 Eh
Sum of electronic and thermal Energies -1857.332835 Eh
Sum of electronic and thermal Enthalpies -1857.331891 Eh
Sum of electronic and thermal Free Energies -1857.437407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0516 6.3399 9.8885 11.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6735 -246.6185 -275.0426 -7.0058 -1.1825 -9.0836

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