GENERAL INFO

Title: /Catalytic_cycle_3 T4Anti_Si_Up_Trans_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19405
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C43H38BrN3O3
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: -4622.88540167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9773 -2.2584 9.4187 9.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5071 -305.6368 -317.8599 -10.7025 -15.6374 25.3006

JOB |

Energies

Energy Value Units
SCF Done: -4622.88540167 Eh
Zero-point correction 0.715840 Eh
Thermal correction to Energy 0.758388 Eh
Thermal correction to Enthalpy 0.759333 Eh
Thermal correction to Gibbs Free Energy 0.637205 Eh
Sum of electronic and zero-point Energies -4622.169561 Eh
Sum of electronic and thermal Energies -4622.127013 Eh
Sum of electronic and thermal Enthalpies -4622.126069 Eh
Sum of electronic and thermal Free Energies -4622.248196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9773 -2.2585 9.4187 9.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5070 -305.6367 -317.8597 -10.7025 -15.6374 25.3006

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