GENERAL INFO

Title: /Catalytic_cycle_4 T1_Cis_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19393
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C25H27N3O2
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: -1282.08706201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5307 -2.8181 3.1754 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9693 -173.0249 -167.5001 -0.4114 -24.3096 8.2515

JOB |

Energies

Energy Value Units
SCF Done: -1282.08706201 Eh
Zero-point correction 0.475122 Eh
Thermal correction to Energy 0.502063 Eh
Thermal correction to Enthalpy 0.503007 Eh
Thermal correction to Gibbs Free Energy 0.416302 Eh
Sum of electronic and zero-point Energies -1281.611940 Eh
Sum of electronic and thermal Energies -1281.584999 Eh
Sum of electronic and thermal Enthalpies -1281.584055 Eh
Sum of electronic and thermal Free Energies -1281.670760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5307 -2.8181 3.1754 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9693 -173.0249 -167.5001 -0.4114 -24.3095 8.2515

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