GENERAL INFO

Title: /Catalytic_cycle_2 T4Syn_Re_Up_Cis_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19456
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C37H35N3O3
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: -1818.81027401 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5186 3.0984 3.7386 5.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9549 -249.4871 -245.5208 -8.9904 -26.6806 6.3731

JOB |

Energies

Energy Value Units
SCF Done: -1818.81027401 Eh
Zero-point correction 0.644696 Eh
Thermal correction to Energy 0.681081 Eh
Thermal correction to Enthalpy 0.682025 Eh
Thermal correction to Gibbs Free Energy 0.574245 Eh
Sum of electronic and zero-point Energies -1818.165578 Eh
Sum of electronic and thermal Energies -1818.129193 Eh
Sum of electronic and thermal Enthalpies -1818.128249 Eh
Sum of electronic and thermal Free Energies -1818.236029 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5186 3.0984 3.7386 5.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9549 -249.4870 -245.5208 -8.9904 -26.6806 6.3731

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