GENERAL INFO

Title: /Benzyl_alcohol Benzyl_alcohol_+1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432594
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C7H8O
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: 1 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: -346.373298530 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7564

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3634 0.0398 -9.0194 9.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.3921 -36.5750 -29.2805 0.8142 -7.7065 0.8283

JOB |

Energies

Energy Value Units
SCF Done: -346.373298530 Eh
Zero-point correction 0.128462 Eh
Thermal correction to Energy 0.135830 Eh
Thermal correction to Enthalpy 0.136774 Eh
Thermal correction to Gibbs Free Energy 0.096306 Eh
Sum of electronic and zero-point Energies -346.244836 Eh
Sum of electronic and thermal Energies -346.237468 Eh
Sum of electronic and thermal Enthalpies -346.236524 Eh
Sum of electronic and thermal Free Energies -346.276993 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3634 0.0398 -9.0194 9.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.3921 -36.5750 -29.2805 0.8142 -7.7065 0.8283

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