GENERAL INFO

Title: /OATS mOMe-pF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42694
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuFIN2O
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: -1457.51123445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0186 -3.1836 -7.1971 10.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9478 -193.5183 -169.7049 1.0445 13.8351 15.2063

JOB |

Energies

Energy Value Units
SCF Done: -1457.51123445 Eh
Zero-point correction 0.376894 Eh
Thermal correction to Energy 0.404567 Eh
Thermal correction to Enthalpy 0.405511 Eh
Thermal correction to Gibbs Free Energy 0.313991 Eh
Sum of electronic and zero-point Energies -1457.134340 Eh
Sum of electronic and thermal Energies -1457.106668 Eh
Sum of electronic and thermal Enthalpies -1457.105724 Eh
Sum of electronic and thermal Free Energies -1457.197244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0186 -3.1836 -7.1971 10.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9477 -193.5183 -169.7049 1.0445 13.8351 15.2063

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