GENERAL INFO

Title: Ph-rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 323.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -231.388259783 Eh

Spin

S^2

S**2 before annihilation = 0.7637

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2641 0.0001 -0.0003 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3863 -28.6145 -39.4088 1.5170 0.0025 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -231.388259783 Eh
Zero-point correction 0.086880 Eh
Thermal correction to Energy 0.092027 Eh
Thermal correction to Enthalpy 0.093050 Eh
Thermal correction to Gibbs Free Energy 0.055987 Eh
Sum of electronic and zero-point Energies -231.301379 Eh
Sum of electronic and thermal Energies -231.296232 Eh
Sum of electronic and thermal Enthalpies -231.295210 Eh
Sum of electronic and thermal Free Energies -231.332273 Eh

Spin

S^2

S**2 before annihilation = 0.7637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2641 0.0001 -0.0003 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3863 -28.6145 -39.4088 1.5170 0.0025 -0.0066

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