GENERAL INFO

Title: /pOMePh_Bpin/pNMe2_PhI Cu_Phen_pOMePhpNMe2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42872
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H25CuIN3O
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: -1492.40416725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1722 -13.8358 -0.9216 15.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3355 -219.4183 -211.6761 9.0412 -3.7474 37.8517

JOB |

Energies

Energy Value Units
SCF Done: -1492.40416725 Eh
Zero-point correction 0.462913 Eh
Thermal correction to Energy 0.494094 Eh
Thermal correction to Enthalpy 0.495038 Eh
Thermal correction to Gibbs Free Energy 0.396056 Eh
Sum of electronic and zero-point Energies -1491.941255 Eh
Sum of electronic and thermal Energies -1491.910073 Eh
Sum of electronic and thermal Enthalpies -1491.909129 Eh
Sum of electronic and thermal Free Energies -1492.008111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1722 -13.8358 -0.9216 15.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3355 -219.4183 -211.6761 9.0411 -3.7474 37.8517

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