GENERAL INFO

Title: /Figure S10/Single_points Chloride
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494556
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: Cl
Calculation type: Geometry optimization Minimum
Method(s): wB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group OH NOp 48

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -460.385107500 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
-17.0523 -17.0523 -17.0523 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -460.385107500 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 -460.385107 Eh
Sum of electronic and thermal Energies -460.383691 Eh
Sum of electronic and thermal Enthalpies -460.382747 Eh
Sum of electronic and thermal Free Energies -460.400130 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
-17.0523 -17.0523 -17.0523 -0.0000 -0.0000 -0.0000

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