GENERAL INFO

Title: cl_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97336
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: Cl
Calculation type: Single point Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -460.382813860 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.015023 Eh
Sum of electronic and zero-point Energies -460.382814 Eh
Sum of electronic and thermal Energies -460.381398 Eh
Sum of electronic and thermal Enthalpies -460.380453 Eh
Sum of electronic and thermal Free Energies -460.397837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3036 -15.3036 -15.3036 -0.0000 -0.0000 0.0000

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