GENERAL INFO

Title: /Catalytic_cycle_1 I3Syn_Si_Up_Trans_1VDW_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19481
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C37H34ClN3O3
Calculation type: Geometry optimization Minimum
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: -2278.25264802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1954 0.7364 1.6510 2.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3000 -256.0488 -212.7578 -1.5633 -14.5140 14.3666

JOB |

Energies

Energy Value Units
SCF Done: -2278.25264802 Eh
Zero-point correction 0.634736 Eh
Thermal correction to Energy 0.673670 Eh
Thermal correction to Enthalpy 0.674615 Eh
Thermal correction to Gibbs Free Energy 0.559277 Eh
Sum of electronic and zero-point Energies -2277.617912 Eh
Sum of electronic and thermal Energies -2277.578978 Eh
Sum of electronic and thermal Enthalpies -2277.578033 Eh
Sum of electronic and thermal Free Energies -2277.693371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1954 0.7364 1.6510 2.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3000 -256.0488 -212.7577 -1.5632 -14.5140 14.3665

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