GENERAL INFO

Title: /Geom_Opt PhCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79498
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C6H5Cl
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -691.867993613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.5039 -0.0000 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5687 -45.2198 -50.2895 0.0002 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -691.867993613 Eh
Zero-point correction 0.091339 Eh
Thermal correction to Energy 0.096837 Eh
Thermal correction to Enthalpy 0.097781 Eh
Thermal correction to Gibbs Free Energy 0.061550 Eh
Sum of electronic and zero-point Energies -691.776655 Eh
Sum of electronic and thermal Energies -691.771156 Eh
Sum of electronic and thermal Enthalpies -691.770212 Eh
Sum of electronic and thermal Free Energies -691.806444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.5039 -0.0000 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5687 -45.2198 -50.2895 0.0002 0.0000 -0.0000

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