GENERAL INFO

Title: /OATS pMe-pNH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42645
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H21CuIN3
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: -1338.43157532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3027 1.0389 -3.7741 7.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8929 -175.0549 -157.0520 8.2750 13.4636 45.9679

JOB |

Energies

Energy Value Units
SCF Done: -1338.43157532 Eh
Zero-point correction 0.396520 Eh
Thermal correction to Energy 0.424110 Eh
Thermal correction to Enthalpy 0.425054 Eh
Thermal correction to Gibbs Free Energy 0.333971 Eh
Sum of electronic and zero-point Energies -1338.035056 Eh
Sum of electronic and thermal Energies -1338.007466 Eh
Sum of electronic and thermal Enthalpies -1338.006522 Eh
Sum of electronic and thermal Free Energies -1338.097604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3027 1.0389 -3.7741 7.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8928 -175.0549 -157.0520 8.2750 13.4636 45.9679

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