GENERAL INFO

Title: /Catalytic_cycle_2 T4Anti_Si_Down_Trans_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19447
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: -1818.79046062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6828 1.7944 6.3065 9.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7296 -235.4543 -251.5363 2.1253 -32.8874 7.0129

JOB |

Energies

Energy Value Units
SCF Done: -1818.79046062 Eh
Zero-point correction 0.644129 Eh
Thermal correction to Energy 0.680410 Eh
Thermal correction to Enthalpy 0.681355 Eh
Thermal correction to Gibbs Free Energy 0.575957 Eh
Sum of electronic and zero-point Energies -1818.146332 Eh
Sum of electronic and thermal Energies -1818.110050 Eh
Sum of electronic and thermal Enthalpies -1818.109106 Eh
Sum of electronic and thermal Free Energies -1818.214503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6828 1.7944 6.3065 9.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7298 -235.4543 -251.5363 2.1252 -32.8873 7.0128

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