GENERAL INFO

Title: /Catalytic_cycle_1 I3_Si_Down_Trans_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19493
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C30H29N3O2
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: -1473.65927505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0866 -0.9075 7.3357 8.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2019 -204.1348 -215.0189 -5.3415 -8.5636 5.2051

JOB |

Energies

Energy Value Units
SCF Done: -1473.65927505 Eh
Zero-point correction 0.531857 Eh
Thermal correction to Energy 0.561439 Eh
Thermal correction to Enthalpy 0.562383 Eh
Thermal correction to Gibbs Free Energy 0.470572 Eh
Sum of electronic and zero-point Energies -1473.127418 Eh
Sum of electronic and thermal Energies -1473.097836 Eh
Sum of electronic and thermal Enthalpies -1473.096892 Eh
Sum of electronic and thermal Free Energies -1473.188703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0866 -0.9075 7.3357 8.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2018 -204.1348 -215.0189 -5.3415 -8.5636 5.2050

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