GENERAL INFO

Title: /OATS mtBu-pOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42693
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C29H28CuIN2O
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: -1515.55115599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3006 -0.7312 -5.8203 7.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9506 -213.9402 -188.4005 10.8858 24.0042 35.9240

JOB |

Energies

Energy Value Units
SCF Done: -1515.55115599 Eh
Zero-point correction 0.498923 Eh
Thermal correction to Energy 0.531038 Eh
Thermal correction to Enthalpy 0.531982 Eh
Thermal correction to Gibbs Free Energy 0.431798 Eh
Sum of electronic and zero-point Energies -1515.052233 Eh
Sum of electronic and thermal Energies -1515.020118 Eh
Sum of electronic and thermal Enthalpies -1515.019174 Eh
Sum of electronic and thermal Free Energies -1515.119358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3007 -0.7312 -5.8203 7.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9505 -213.9401 -188.4004 10.8858 24.0042 35.9240

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