GENERAL INFO

Title: wat_set_Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 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 UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -231.577879224 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2251 0.0497 0.1942 1.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1146 -39.5164 -29.5005 -0.7443 0.4979 -1.5136

JOB |

Energies

Energy Value Units
SCF Done: -231.577879224 Eh
Zero-point correction 0.087236 Eh
Thermal correction to Energy 0.091633 Eh
Thermal correction to Enthalpy 0.092577 Eh
Thermal correction to Gibbs Free Energy 0.059175 Eh
Sum of electronic and zero-point Energies -231.490643 Eh
Sum of electronic and thermal Energies -231.486246 Eh
Sum of electronic and thermal Enthalpies -231.485302 Eh
Sum of electronic and thermal Free Energies -231.518704 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2251 0.0497 0.1942 1.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1146 -39.5164 -29.5005 -0.7443 0.4979 -1.5136

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