GENERAL INFO

Title: /Catalytic_cycle_4 I3_Si_Down_Cis_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19382
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C25H27N3O2
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: -1282.13027703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1917 -3.0479 6.4363 7.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5010 -174.0385 -182.9597 -0.0580 -10.8081 4.5316

JOB |

Energies

Energy Value Units
SCF Done: -1282.13027703 Eh
Zero-point correction 0.478289 Eh
Thermal correction to Energy 0.505075 Eh
Thermal correction to Enthalpy 0.506019 Eh
Thermal correction to Gibbs Free Energy 0.420162 Eh
Sum of electronic and zero-point Energies -1281.651988 Eh
Sum of electronic and thermal Energies -1281.625202 Eh
Sum of electronic and thermal Enthalpies -1281.624258 Eh
Sum of electronic and thermal Free Energies -1281.710115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1918 -3.0479 6.4363 7.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5010 -174.0385 -182.9597 -0.0580 -10.8081 4.5316

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