GENERAL INFO

Title: /pF_Bpin/pNMe2_PhI Cu_Phen_pFPhpNMe2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43042
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuFIN3
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: -1477.11140253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5182 3.6268 6.5548 19.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2598 -166.7042 -211.9091 -10.5067 6.5111 25.5420

JOB |

Energies

Energy Value Units
SCF Done: -1477.11140253 Eh
Zero-point correction 0.421746 Eh
Thermal correction to Energy 0.451312 Eh
Thermal correction to Enthalpy 0.452256 Eh
Thermal correction to Gibbs Free Energy 0.356335 Eh
Sum of electronic and zero-point Energies -1476.689656 Eh
Sum of electronic and thermal Energies -1476.660091 Eh
Sum of electronic and thermal Enthalpies -1476.659147 Eh
Sum of electronic and thermal Free Energies -1476.755067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5182 3.6267 6.5549 19.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2597 -166.7043 -211.9092 -10.5067 6.5111 25.5419

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