GENERAL INFO

Title: /pF_Bpin/pNMe2_PhI OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43041
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuFIN3
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: -1476.96312315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9095 2.3710 -3.5046 8.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8500 -190.2219 -174.4817 7.3630 15.9840 58.7113

JOB |

Energies

Energy Value Units
SCF Done: -1476.96312315 Eh
Zero-point correction 0.417672 Eh
Thermal correction to Energy 0.447182 Eh
Thermal correction to Enthalpy 0.448126 Eh
Thermal correction to Gibbs Free Energy 0.352702 Eh
Sum of electronic and zero-point Energies -1476.545451 Eh
Sum of electronic and thermal Energies -1476.515941 Eh
Sum of electronic and thermal Enthalpies -1476.514997 Eh
Sum of electronic and thermal Free Energies -1476.610421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9095 2.3710 -3.5046 8.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8500 -190.2219 -174.4817 7.3630 15.9840 58.7113

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