GENERAL INFO

Title: /OATS pMe-pOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42643
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN2O
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: -1397.59844646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2425 -1.7086 -4.8914 7.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1066 -191.9495 -167.8092 13.6048 19.6593 34.0596

JOB |

Energies

Energy Value Units
SCF Done: -1397.59844646 Eh
Zero-point correction 0.412856 Eh
Thermal correction to Energy 0.441507 Eh
Thermal correction to Enthalpy 0.442451 Eh
Thermal correction to Gibbs Free Energy 0.349074 Eh
Sum of electronic and zero-point Energies -1397.185590 Eh
Sum of electronic and thermal Energies -1397.156940 Eh
Sum of electronic and thermal Enthalpies -1397.155996 Eh
Sum of electronic and thermal Free Energies -1397.249373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2425 -1.7086 -4.8914 7.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1066 -191.9495 -167.8091 13.6048 19.6593 34.0596

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