GENERAL INFO

Title: /pNMe2_Bpin/pF_PhI Cu_Phen_pNMe2PhpFPh_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42963
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: -1477.11007331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3572 -21.3468 1.2450 23.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7889 -228.3281 -204.6888 13.4377 -23.7317 10.7507

JOB |

Energies

Energy Value Units
SCF Done: -1477.11007331 Eh
Zero-point correction 0.421592 Eh
Thermal correction to Energy 0.451223 Eh
Thermal correction to Enthalpy 0.452167 Eh
Thermal correction to Gibbs Free Energy 0.356341 Eh
Sum of electronic and zero-point Energies -1476.688482 Eh
Sum of electronic and thermal Energies -1476.658850 Eh
Sum of electronic and thermal Enthalpies -1476.657906 Eh
Sum of electronic and thermal Free Energies -1476.753732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3572 -21.3469 1.2450 23.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7888 -228.3280 -204.6888 13.4377 -23.7317 10.7507

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