GENERAL INFO

Title: /Catalytic_cycle_3 T4Anti_Re_Up_Trans_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19408
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: -4622.89690044 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8409 2.2744 5.0709 7.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.8182 -294.4282 -305.5459 -21.2056 -13.7524 5.6841

JOB |

Energies

Energy Value Units
SCF Done: -4622.89690044 Eh
Zero-point correction 0.716054 Eh
Thermal correction to Energy 0.758138 Eh
Thermal correction to Enthalpy 0.759082 Eh
Thermal correction to Gibbs Free Energy 0.640591 Eh
Sum of electronic and zero-point Energies -4622.180846 Eh
Sum of electronic and thermal Energies -4622.138763 Eh
Sum of electronic and thermal Enthalpies -4622.137818 Eh
Sum of electronic and thermal Free Energies -4622.256309 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8409 2.2744 5.0709 7.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.8182 -294.4283 -305.5460 -21.2055 -13.7524 5.6840

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