GENERAL INFO

Title: /OATS mOH-mNMe2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42698
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H23CuIN3O
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: -1452.95149043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9346 -3.9647 -3.4923 7.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2990 -202.8178 -170.1602 7.3910 21.0660 24.3297

JOB |

Energies

Energy Value Units
SCF Done: -1452.95149043 Eh
Zero-point correction 0.429676 Eh
Thermal correction to Energy 0.459407 Eh
Thermal correction to Enthalpy 0.460352 Eh
Thermal correction to Gibbs Free Energy 0.365205 Eh
Sum of electronic and zero-point Energies -1452.521815 Eh
Sum of electronic and thermal Energies -1452.492083 Eh
Sum of electronic and thermal Enthalpies -1452.491139 Eh
Sum of electronic and thermal Free Energies -1452.586285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9346 -3.9647 -3.4923 7.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2990 -202.8178 -170.1602 7.3910 21.0660 24.3298

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