GENERAL INFO

Title: /pNMe2_Bpin/pCF3_PhI Cu_Phen_pNMe2Ph_pCF3PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42970
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: -1714.80511585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6089 10.2131 -6.2548 12.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7969 -100.7861 -257.7624 30.7288 28.1919 29.0320

JOB |

Energies

Energy Value Units
SCF Done: -1714.80511585 Eh
Zero-point correction 0.431836 Eh
Thermal correction to Energy 0.464517 Eh
Thermal correction to Enthalpy 0.465461 Eh
Thermal correction to Gibbs Free Energy 0.360540 Eh
Sum of electronic and zero-point Energies -1714.373279 Eh
Sum of electronic and thermal Energies -1714.340599 Eh
Sum of electronic and thermal Enthalpies -1714.339655 Eh
Sum of electronic and thermal Free Energies -1714.444576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6089 10.2131 -6.2548 12.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7968 -100.7859 -257.7624 30.7289 28.1919 29.0321

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