GENERAL INFO

Title: /pNMe2_Bpin/pCF3_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42968
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H22CuF3IN3
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: -1714.76609854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4711 -4.2522 -8.0731 12.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5504 -208.9252 -204.8669 -4.6155 12.4554 8.5448

JOB |

Energies

Energy Value Units
SCF Done: -1714.76609854 Eh
Zero-point correction 0.430580 Eh
Thermal correction to Energy 0.462638 Eh
Thermal correction to Enthalpy 0.463582 Eh
Thermal correction to Gibbs Free Energy 0.361515 Eh
Sum of electronic and zero-point Energies -1714.335519 Eh
Sum of electronic and thermal Energies -1714.303461 Eh
Sum of electronic and thermal Enthalpies -1714.302517 Eh
Sum of electronic and thermal Free Energies -1714.404584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4711 -4.2522 -8.0731 12.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5505 -208.9252 -204.8669 -4.6155 12.4554 8.5448

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