GENERAL INFO

Title: /DCM_FES/Cl Cl_opt+freq_dcm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302099
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: Cl
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -460.220619511 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
-17.1549 -17.1549 -17.1549 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -460.220619511 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 -460.220620 Eh
Sum of electronic and thermal Energies -460.219203 Eh
Sum of electronic and thermal Enthalpies -460.218259 Eh
Sum of electronic and thermal Free Energies -460.235642 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
-17.1549 -17.1549 -17.1549 0.0000 -0.0000 -0.0000

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