GENERAL INFO

Title: /Catalytic_cycle_2 T4Syn_Si_Up_Trans_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19444
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: -1818.78365638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6702 1.3075 8.9323 9.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3059 -243.2694 -254.1457 -1.6178 -10.3345 -0.5862

JOB |

Energies

Energy Value Units
SCF Done: -1818.78365638 Eh
Zero-point correction 0.643957 Eh
Thermal correction to Energy 0.680524 Eh
Thermal correction to Enthalpy 0.681469 Eh
Thermal correction to Gibbs Free Energy 0.574446 Eh
Sum of electronic and zero-point Energies -1818.139699 Eh
Sum of electronic and thermal Energies -1818.103132 Eh
Sum of electronic and thermal Enthalpies -1818.102188 Eh
Sum of electronic and thermal Free Energies -1818.209211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6702 1.3075 8.9323 9.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3059 -243.2694 -254.1458 -1.6178 -10.3345 -0.5862

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