GENERAL INFO

Title: small_basis_Phrad_Phrad_gecp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C6H5
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
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 SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -231.567725619 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0920 0.0000 -0.0003 1.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3003 -28.4454 -37.8731 -1.3665 0.0025 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -231.567725619 Eh
Zero-point correction 0.087683 Eh
Thermal correction to Energy 0.092049 Eh
Thermal correction to Enthalpy 0.092993 Eh
Thermal correction to Gibbs Free Energy 0.059639 Eh
Sum of electronic and zero-point Energies -231.480042 Eh
Sum of electronic and thermal Energies -231.475677 Eh
Sum of electronic and thermal Enthalpies -231.474733 Eh
Sum of electronic and thermal Free Energies -231.508086 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0920 0.0000 -0.0003 1.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3003 -28.4454 -37.8731 -1.3665 0.0025 -0.0065

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