GENERAL INFO

Title: /Catalytic_cycle_4 T4Syn_Re_Up_Cis_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19365
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: -1858.07861110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7941 3.4243 3.2644 6.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0141 -256.2217 -246.1959 -12.0536 -27.5992 0.8819

JOB |

Energies

Energy Value Units
SCF Done: -1858.07861110 Eh
Zero-point correction 0.672442 Eh
Thermal correction to Energy 0.710353 Eh
Thermal correction to Enthalpy 0.711297 Eh
Thermal correction to Gibbs Free Energy 0.601777 Eh
Sum of electronic and zero-point Energies -1857.406169 Eh
Sum of electronic and thermal Energies -1857.368258 Eh
Sum of electronic and thermal Enthalpies -1857.367314 Eh
Sum of electronic and thermal Free Energies -1857.476834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7941 3.4243 3.2644 6.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0141 -256.2218 -246.1959 -12.0537 -27.5993 0.8819

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