GENERAL INFO

Title: /p-metoxi_benzyl_alcohol p-metoxi_benzyl_alcohol_O_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432570
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C8H9O2
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: -460.389583289 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7537

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 3.6168 -3.5131 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1535 -56.6845 -66.6845 -13.7424 15.2009 6.6279

JOB |

Energies

Energy Value Units
SCF Done: -460.389583289 Eh
Zero-point correction 0.150408 Eh
Thermal correction to Energy 0.159818 Eh
Thermal correction to Enthalpy 0.160762 Eh
Thermal correction to Gibbs Free Energy 0.114796 Eh
Sum of electronic and zero-point Energies -460.239176 Eh
Sum of electronic and thermal Energies -460.229766 Eh
Sum of electronic and thermal Enthalpies -460.228822 Eh
Sum of electronic and thermal Free Energies -460.274787 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 3.6168 -3.5131 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1535 -56.6846 -66.6845 -13.7425 15.2009 6.6279

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