GENERAL INFO

Title: /pCF3_Bpin/pNMe2_PhI Cu_Phen_pCF3PhpNMe2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43072
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H22CuF3IN3
Calculation type: Geometry optimization Minimum
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: -1714.91954190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0858 -5.8116 3.1902 11.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5047 -237.1407 -220.0608 -19.1965 -2.2190 40.3491

JOB |

Energies

Energy Value Units
SCF Done: -1714.91954190 Eh
Zero-point correction 0.434855 Eh
Thermal correction to Energy 0.467045 Eh
Thermal correction to Enthalpy 0.467990 Eh
Thermal correction to Gibbs Free Energy 0.365822 Eh
Sum of electronic and zero-point Energies -1714.484687 Eh
Sum of electronic and thermal Energies -1714.452496 Eh
Sum of electronic and thermal Enthalpies -1714.451552 Eh
Sum of electronic and thermal Free Energies -1714.553720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0858 -5.8116 3.1902 11.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5050 -237.1407 -220.0608 -19.1965 -2.2189 40.3491

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