GENERAL INFO

Title: /Geom_Opt Ph•
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79481
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

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: -231.581066912 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.0921 0.0000 1.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4566 -32.7798 -37.8580 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.581066912 Eh
Zero-point correction 0.087753 Eh
Thermal correction to Energy 0.092117 Eh
Thermal correction to Enthalpy 0.093061 Eh
Thermal correction to Gibbs Free Energy 0.059711 Eh
Sum of electronic and zero-point Energies -231.493314 Eh
Sum of electronic and thermal Energies -231.488950 Eh
Sum of electronic and thermal Enthalpies -231.488006 Eh
Sum of electronic and thermal Free Energies -231.521356 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.0921 0.0000 1.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4566 -32.7798 -37.8580 0.0000 -0.0000 0.0000

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