GENERAL INFO

Title: /OATS pCOMe-pOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42664
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H22CuIN2O2
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: -1510.93790532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1138 2.9373 -6.0862 9.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7903 -231.4709 -177.3933 16.7523 18.0204 52.8776

JOB |

Energies

Energy Value Units
SCF Done: -1510.93790532 Eh
Zero-point correction 0.422889 Eh
Thermal correction to Energy 0.453247 Eh
Thermal correction to Enthalpy 0.454191 Eh
Thermal correction to Gibbs Free Energy 0.356318 Eh
Sum of electronic and zero-point Energies -1510.515016 Eh
Sum of electronic and thermal Energies -1510.484658 Eh
Sum of electronic and thermal Enthalpies -1510.483714 Eh
Sum of electronic and thermal Free Energies -1510.581587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1138 2.9373 -6.0862 9.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7902 -231.4710 -177.3934 16.7523 18.0204 52.8775

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