GENERAL INFO

Title: /OATS pCN-pCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42676
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H16ClCuIN3
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: -1795.60014681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9318 0.9633 -14.2083 17.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0825 -220.3678 -233.4391 9.3079 -1.7319 52.0089

JOB |

Energies

Energy Value Units
SCF Done: -1795.60014681 Eh
Zero-point correction 0.341695 Eh
Thermal correction to Energy 0.368863 Eh
Thermal correction to Enthalpy 0.369808 Eh
Thermal correction to Gibbs Free Energy 0.279914 Eh
Sum of electronic and zero-point Energies -1795.258452 Eh
Sum of electronic and thermal Energies -1795.231283 Eh
Sum of electronic and thermal Enthalpies -1795.230339 Eh
Sum of electronic and thermal Free Energies -1795.320233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9318 0.9633 -14.2083 17.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0825 -220.3678 -233.4390 9.3078 -1.7318 52.0088

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