GENERAL INFO

Title: /Catalytic_cycle_1 I6Anti_Si_Up_Trans_1VDW_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19482
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: -2278.29056925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7182 -2.4418 1.5758 3.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7380 -250.8175 -245.7937 -1.1733 -18.8409 17.1903

JOB |

Energies

Energy Value Units
SCF Done: -2278.29056926 Eh
Zero-point correction 0.637027 Eh
Thermal correction to Energy 0.674940 Eh
Thermal correction to Enthalpy 0.675885 Eh
Thermal correction to Gibbs Free Energy 0.563674 Eh
Sum of electronic and zero-point Energies -2277.653542 Eh
Sum of electronic and thermal Energies -2277.615629 Eh
Sum of electronic and thermal Enthalpies -2277.614685 Eh
Sum of electronic and thermal Free Energies -2277.726895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7182 -2.4418 1.5758 3.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7379 -250.8174 -245.7936 -1.1732 -18.8409 17.1903

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