GENERAL INFO

Title: /OATS ptBu-pF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42604
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C28H25CuFIN2
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: -1500.25280966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6535 -1.8591 -7.3233 11.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3171 -202.7169 -187.6019 -2.5738 8.5480 29.1347

JOB |

Energies

Energy Value Units
SCF Done: -1500.25280966 Eh
Zero-point correction 0.457258 Eh
Thermal correction to Energy 0.487795 Eh
Thermal correction to Enthalpy 0.488739 Eh
Thermal correction to Gibbs Free Energy 0.390923 Eh
Sum of electronic and zero-point Energies -1499.795552 Eh
Sum of electronic and thermal Energies -1499.765015 Eh
Sum of electronic and thermal Enthalpies -1499.764071 Eh
Sum of electronic and thermal Free Energies -1499.861886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6535 -1.8591 -7.3233 11.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3172 -202.7168 -187.6017 -2.5737 8.5480 29.1348

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