GENERAL INFO

Title: /OATS mmMe_pH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42709
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN2
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: -1322.39274846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2820 -0.9405 -5.9168 9.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5695 -181.8072 -173.0413 -1.2346 17.3797 32.2119

JOB |

Energies

Energy Value Units
SCF Done: -1322.39274846 Eh
Zero-point correction 0.407443 Eh
Thermal correction to Energy 0.435408 Eh
Thermal correction to Enthalpy 0.436353 Eh
Thermal correction to Gibbs Free Energy 0.343646 Eh
Sum of electronic and zero-point Energies -1321.985306 Eh
Sum of electronic and thermal Energies -1321.957340 Eh
Sum of electronic and thermal Enthalpies -1321.956396 Eh
Sum of electronic and thermal Free Energies -1322.049103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2820 -0.9405 -5.9168 9.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5695 -181.8072 -173.0414 -1.2347 17.3796 32.2118

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