GENERAL INFO

Title: product_methane_amination
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2276
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C4H6Cl3NO2
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-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -406.138950282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5539 -2.2552 1.2276 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1179 -82.0048 -84.9540 15.2185 -6.2454 0.9306

JOB |

Energies

Energy Value Units
SCF Done: -406.138950282 Eh
Zero-point correction 0.108352 Eh
Thermal correction to Energy 0.119941 Eh
Thermal correction to Enthalpy 0.120885 Eh
Thermal correction to Gibbs Free Energy 0.068489 Eh
Sum of electronic and zero-point Energies -406.030598 Eh
Sum of electronic and thermal Energies -406.019009 Eh
Sum of electronic and thermal Enthalpies -406.018065 Eh
Sum of electronic and thermal Free Energies -406.070461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5539 -2.2552 1.2276 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1180 -82.0048 -84.9540 15.2185 -6.2454 0.9306

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