GENERAL INFO

Title: /Catalytic_cycle_3 T4Syn_Si_Down_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19416
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: -4622.88830715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9895 -0.2721 4.0728 4.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.1591 -327.3790 -291.2417 -2.5455 -19.2026 -6.2308

JOB |

Energies

Energy Value Units
SCF Done: -4622.88830715 Eh
Zero-point correction 0.717054 Eh
Thermal correction to Energy 0.759079 Eh
Thermal correction to Enthalpy 0.760023 Eh
Thermal correction to Gibbs Free Energy 0.640193 Eh
Sum of electronic and zero-point Energies -4622.171253 Eh
Sum of electronic and thermal Energies -4622.129228 Eh
Sum of electronic and thermal Enthalpies -4622.128284 Eh
Sum of electronic and thermal Free Energies -4622.248114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9895 -0.2721 4.0728 4.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.1593 -327.3792 -291.2419 -2.5454 -19.2026 -6.2307

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