GENERAL INFO

Title: /pOMePh_Bpin/PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42880
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H20CuIN2O
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1358.27807481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6460 0.1984 -4.1492 8.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8472 -190.5053 -156.5145 1.2632 17.9226 32.7023

JOB |

Energies

Energy Value Units
SCF Done: -1358.27807481 Eh
Zero-point correction 0.385319 Eh
Thermal correction to Energy 0.412070 Eh
Thermal correction to Enthalpy 0.413014 Eh
Thermal correction to Gibbs Free Energy 0.324095 Eh
Sum of electronic and zero-point Energies -1357.892755 Eh
Sum of electronic and thermal Energies -1357.866005 Eh
Sum of electronic and thermal Enthalpies -1357.865061 Eh
Sum of electronic and thermal Free Energies -1357.953980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6460 0.1983 -4.1492 8.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8472 -190.5053 -156.5145 1.2632 17.9226 32.7023

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