GENERAL INFO

Title: /pNMe2_Bpin/pNMe2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42935
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C28H28CuIN4
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: -1511.70239283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8010 -1.3159 -0.2808 6.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3043 -194.9229 -166.8593 3.4180 16.4622 38.2976

JOB |

Energies

Energy Value Units
SCF Done: -1511.70239283 Eh
Zero-point correction 0.499460 Eh
Thermal correction to Energy 0.532417 Eh
Thermal correction to Enthalpy 0.533361 Eh
Thermal correction to Gibbs Free Energy 0.429691 Eh
Sum of electronic and zero-point Energies -1511.202933 Eh
Sum of electronic and thermal Energies -1511.169976 Eh
Sum of electronic and thermal Enthalpies -1511.169032 Eh
Sum of electronic and thermal Free Energies -1511.272702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8010 -1.3159 -0.2808 6.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3045 -194.9229 -166.8594 3.4180 16.4622 38.2975

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