GENERAL INFO

Title: /OATS mCN-pNMe2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42721
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H22CuIN4
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: -1469.98164522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6790 6.7700 -1.0659 10.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5226 -243.3968 -153.8615 16.3095 12.3719 52.8380

JOB |

Energies

Energy Value Units
SCF Done: -1469.98164522 Eh
Zero-point correction 0.424523 Eh
Thermal correction to Energy 0.455000 Eh
Thermal correction to Enthalpy 0.455945 Eh
Thermal correction to Gibbs Free Energy 0.358469 Eh
Sum of electronic and zero-point Energies -1469.557122 Eh
Sum of electronic and thermal Energies -1469.526645 Eh
Sum of electronic and thermal Enthalpies -1469.525701 Eh
Sum of electronic and thermal Free Energies -1469.623176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6790 6.7700 -1.0659 10.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5227 -243.3968 -153.8616 16.3094 12.3719 52.8380

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