GENERAL INFO

Title: /OATS pCOMe-pCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42668
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H19CuIN3O
Calculation type: Geometry optimization TS
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: -1488.66008802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5981 -4.6837 -18.1654 21.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8682 -208.7830 -267.5429 -8.6390 3.4168 8.8850

JOB |

Energies

Energy Value Units
SCF Done: -1488.66008802 Eh
Zero-point correction 0.389078 Eh
Thermal correction to Energy 0.418418 Eh
Thermal correction to Enthalpy 0.419362 Eh
Thermal correction to Gibbs Free Energy 0.324563 Eh
Sum of electronic and zero-point Energies -1488.271010 Eh
Sum of electronic and thermal Energies -1488.241670 Eh
Sum of electronic and thermal Enthalpies -1488.240726 Eh
Sum of electronic and thermal Free Energies -1488.335525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5981 -4.6838 -18.1655 21.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8682 -208.7830 -267.5433 -8.6390 3.4167 8.8850

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