GENERAL INFO

Title: /pF_Bpin/PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43050
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17CuFIN2
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: -1342.98640458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7388 0.5154 -7.6992 10.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3255 -178.2219 -175.5406 0.5533 15.5779 42.1273

JOB |

Energies

Energy Value Units
SCF Done: -1342.98640458 Eh
Zero-point correction 0.344181 Eh
Thermal correction to Energy 0.369243 Eh
Thermal correction to Enthalpy 0.370188 Eh
Thermal correction to Gibbs Free Energy 0.284747 Eh
Sum of electronic and zero-point Energies -1342.642224 Eh
Sum of electronic and thermal Energies -1342.617161 Eh
Sum of electronic and thermal Enthalpies -1342.616217 Eh
Sum of electronic and thermal Free Energies -1342.701658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7388 0.5154 -7.6992 10.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3254 -178.2219 -175.5406 0.5533 15.5779 42.1273

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