GENERAL INFO

Title: /Benzyl_alcohol Benzyl_alcohol_0_2_C_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432592
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C7H7O
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS
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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -345.964237855 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7672

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0626 0.9292 0.0083 0.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0883 -37.2274 -51.0141 0.8693 -0.3007 -1.1085

JOB |

Energies

Energy Value Units
SCF Done: -345.964237855 Eh
Zero-point correction 0.118269 Eh
Thermal correction to Energy 0.125198 Eh
Thermal correction to Enthalpy 0.126142 Eh
Thermal correction to Gibbs Free Energy 0.086656 Eh
Sum of electronic and zero-point Energies -345.845969 Eh
Sum of electronic and thermal Energies -345.839040 Eh
Sum of electronic and thermal Enthalpies -345.838096 Eh
Sum of electronic and thermal Free Energies -345.877582 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7672

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0626 0.9292 0.0083 0.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0883 -37.2274 -51.0141 0.8693 -0.3007 -1.1085

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