GENERAL INFO

Title: /OATS mMe-pCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42710
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H19CuIN3
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: -1375.32204339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6873 -4.4181 -13.3964 17.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4441 -202.5543 -219.6303 -7.6450 2.7069 2.9948

JOB |

Energies

Energy Value Units
SCF Done: -1375.32204339 Eh
Zero-point correction 0.378769 Eh
Thermal correction to Energy 0.406432 Eh
Thermal correction to Enthalpy 0.407376 Eh
Thermal correction to Gibbs Free Energy 0.316291 Eh
Sum of electronic and zero-point Energies -1374.943274 Eh
Sum of electronic and thermal Energies -1374.915612 Eh
Sum of electronic and thermal Enthalpies -1374.914667 Eh
Sum of electronic and thermal Free Energies -1375.005752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6873 -4.4181 -13.3964 17.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4441 -202.5544 -219.6304 -7.6450 2.7068 2.9949

Report data Creative Commons License
This HTML file Creative Commons License