GENERAL INFO

Title: /p-metoxi_benzyl_alcohol p-metoxi_benzyl_alcohol_C_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432568
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: -460.420289537 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7665

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 2.4778 -0.5159 2.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9953 -58.4623 -62.0717 -8.7283 1.4714 -1.1780

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Energies

Energy Value Units
SCF Done: -460.420289537 Eh
Zero-point correction 0.149989 Eh
Thermal correction to Energy 0.159581 Eh
Thermal correction to Enthalpy 0.160525 Eh
Thermal correction to Gibbs Free Energy 0.114847 Eh
Sum of electronic and zero-point Energies -460.270301 Eh
Sum of electronic and thermal Energies -460.260708 Eh
Sum of electronic and thermal Enthalpies -460.259764 Eh
Sum of electronic and thermal Free Energies -460.305443 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7665

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 2.4778 -0.5159 2.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9953 -58.4623 -62.0717 -8.7283 1.4714 -1.1780

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