GENERAL INFO

Title: /common Cu_phen_F
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43375
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H8CuFN2
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: -868.929328255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6046 -6.1103 -1.1843 14.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.6592 -58.7531 -100.8314 51.6265 11.9375 -0.4363

JOB |

Energies

Energy Value Units
SCF Done: -868.929328255 Eh
Zero-point correction 0.174973 Eh
Thermal correction to Energy 0.187605 Eh
Thermal correction to Enthalpy 0.188550 Eh
Thermal correction to Gibbs Free Energy 0.134748 Eh
Sum of electronic and zero-point Energies -868.754355 Eh
Sum of electronic and thermal Energies -868.741723 Eh
Sum of electronic and thermal Enthalpies -868.740779 Eh
Sum of electronic and thermal Free Energies -868.794580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6046 -6.1103 -1.1843 14.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.6592 -58.7530 -100.8313 51.6265 11.9375 -0.4363

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