GENERAL INFO

Title: /Catalytic_cycle_2 T4Syn_Si_Up_Cis_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19452
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: -1818.80592378 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5425 -2.5332 3.9318 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1922 -251.5468 -245.6637 -0.1934 -27.0184 3.3303

JOB |

Energies

Energy Value Units
SCF Done: -1818.80592378 Eh
Zero-point correction 0.644842 Eh
Thermal correction to Energy 0.681186 Eh
Thermal correction to Enthalpy 0.682130 Eh
Thermal correction to Gibbs Free Energy 0.575007 Eh
Sum of electronic and zero-point Energies -1818.161082 Eh
Sum of electronic and thermal Energies -1818.124738 Eh
Sum of electronic and thermal Enthalpies -1818.123794 Eh
Sum of electronic and thermal Free Energies -1818.230917 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5425 -2.5332 3.9318 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1922 -251.5468 -245.6637 -0.1935 -27.0184 3.3303

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