GENERAL INFO

Title: /OATS pNH2-ptBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42634
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C28H27CuIN3
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: -1456.37979253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9796 -2.0577 -4.6036 7.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2207 -199.6298 -181.9721 -2.6555 22.6282 32.2943

JOB |

Energies

Energy Value Units
SCF Done: -1456.37979253 Eh
Zero-point correction 0.482441 Eh
Thermal correction to Energy 0.513538 Eh
Thermal correction to Enthalpy 0.514482 Eh
Thermal correction to Gibbs Free Energy 0.416312 Eh
Sum of electronic and zero-point Energies -1455.897352 Eh
Sum of electronic and thermal Energies -1455.866255 Eh
Sum of electronic and thermal Enthalpies -1455.865310 Eh
Sum of electronic and thermal Free Energies -1455.963480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9796 -2.0577 -4.6036 7.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2207 -199.6298 -181.9722 -2.6556 22.6281 32.2942

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