GENERAL INFO

Title: /OATS pCOMe-ptBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42663
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C30H28CuIN2O
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: -1553.68170572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3479 -1.7650 -10.0571 12.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8397 -208.6925 -236.2953 2.9783 10.5821 43.9182

JOB |

Energies

Energy Value Units
SCF Done: -1553.68170572 Eh
Zero-point correction 0.503408 Eh
Thermal correction to Energy 0.536555 Eh
Thermal correction to Enthalpy 0.537499 Eh
Thermal correction to Gibbs Free Energy 0.434343 Eh
Sum of electronic and zero-point Energies -1553.178298 Eh
Sum of electronic and thermal Energies -1553.145151 Eh
Sum of electronic and thermal Enthalpies -1553.144206 Eh
Sum of electronic and thermal Free Energies -1553.247363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3479 -1.7650 -10.0571 12.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8397 -208.6925 -236.2953 2.9783 10.5821 43.9182

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