GENERAL INFO

Title: /OATS pOMe-ptBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42608
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: -1515.54850642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5204 -2.6820 -6.3454 9.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1247 -198.4292 -198.4129 1.5889 15.6453 30.2838

JOB |

Energies

Energy Value Units
SCF Done: -1515.54850642 Eh
Zero-point correction 0.498411 Eh
Thermal correction to Energy 0.530721 Eh
Thermal correction to Enthalpy 0.531665 Eh
Thermal correction to Gibbs Free Energy 0.430395 Eh
Sum of electronic and zero-point Energies -1515.050095 Eh
Sum of electronic and thermal Energies -1515.017786 Eh
Sum of electronic and thermal Enthalpies -1515.016842 Eh
Sum of electronic and thermal Free Energies -1515.118111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5204 -2.6820 -6.3454 9.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1247 -198.4292 -198.4129 1.5889 15.6453 30.2838

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