GENERAL INFO

Title: /OATS mmNO2-pNMe2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42708
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H21CuIN5O4
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: -1786.74954315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2385 2.4879 -7.5973 11.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3520 -251.0107 -228.8235 15.6754 6.6681 51.5483

JOB |

Energies

Energy Value Units
SCF Done: -1786.74954315 Eh
Zero-point correction 0.431393 Eh
Thermal correction to Energy 0.465025 Eh
Thermal correction to Enthalpy 0.465969 Eh
Thermal correction to Gibbs Free Energy 0.360337 Eh
Sum of electronic and zero-point Energies -1786.318150 Eh
Sum of electronic and thermal Energies -1786.284518 Eh
Sum of electronic and thermal Enthalpies -1786.283574 Eh
Sum of electronic and thermal Free Energies -1786.389206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2385 2.4879 -7.5973 11.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3518 -251.0106 -228.8234 15.6754 6.6682 51.5483

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