GENERAL INFO

Title: /Catalytic_cycle_3 T4Syn_Si_Up_Cis_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19401
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: -4622.90233118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6203 1.6542 3.6026 5.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8633 -314.9282 -307.3832 -5.4562 -28.2395 12.8953

JOB |

Energies

Energy Value Units
SCF Done: -4622.90233118 Eh
Zero-point correction 0.715734 Eh
Thermal correction to Energy 0.758046 Eh
Thermal correction to Enthalpy 0.758990 Eh
Thermal correction to Gibbs Free Energy 0.638242 Eh
Sum of electronic and zero-point Energies -4622.186597 Eh
Sum of electronic and thermal Energies -4622.144285 Eh
Sum of electronic and thermal Enthalpies -4622.143341 Eh
Sum of electronic and thermal Free Energies -4622.264090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6203 1.6542 3.6026 5.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8632 -314.9280 -307.3828 -5.4563 -28.2395 12.8953

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