GENERAL INFO

Title: /OATS pNH2-pNO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42636
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H18CuIN4O2
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: -1503.61940908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8680 -5.4378 -13.8667 16.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4132 -210.4802 -214.0299 -12.6053 16.1316 -4.4225

JOB |

Energies

Energy Value Units
SCF Done: -1503.61940908 Eh
Zero-point correction 0.371941 Eh
Thermal correction to Energy 0.399942 Eh
Thermal correction to Enthalpy 0.400887 Eh
Thermal correction to Gibbs Free Energy 0.308962 Eh
Sum of electronic and zero-point Energies -1503.247468 Eh
Sum of electronic and thermal Energies -1503.219467 Eh
Sum of electronic and thermal Enthalpies -1503.218522 Eh
Sum of electronic and thermal Free Energies -1503.310447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8680 -5.4378 -13.8667 16.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4133 -210.4802 -214.0299 -12.6053 16.1316 -4.4225

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