GENERAL INFO

Title: /OATS pCN-ptBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42670
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C29H25CuIN3
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: -1493.27489056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9310 2.3034 -10.7449 14.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6639 -226.5915 -231.7309 12.9239 1.2119 66.8968

JOB |

Energies

Energy Value Units
SCF Done: -1493.27489056 Eh
Zero-point correction 0.464452 Eh
Thermal correction to Energy 0.495873 Eh
Thermal correction to Enthalpy 0.496817 Eh
Thermal correction to Gibbs Free Energy 0.397972 Eh
Sum of electronic and zero-point Energies -1492.810438 Eh
Sum of electronic and thermal Energies -1492.779018 Eh
Sum of electronic and thermal Enthalpies -1492.778074 Eh
Sum of electronic and thermal Free Energies -1492.876919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9310 2.3034 -10.7449 14.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6640 -226.5915 -231.7310 12.9239 1.2119 66.8968

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