GENERAL INFO

Title: /p-metoxi_benzyl_alcohol p-metoxi_benzyl_alcohol_+1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432572
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C8H10O2
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: -460.854357792 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7552

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7997 -5.9500 -0.4402 15.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
5.1446 -14.6875 -53.7971 35.8796 -0.8857 -9.4937

JOB |

Energies

Energy Value Units
SCF Done: -460.854357792 Eh
Zero-point correction 0.161942 Eh
Thermal correction to Energy 0.171929 Eh
Thermal correction to Enthalpy 0.172874 Eh
Thermal correction to Gibbs Free Energy 0.126142 Eh
Sum of electronic and zero-point Energies -460.692416 Eh
Sum of electronic and thermal Energies -460.682428 Eh
Sum of electronic and thermal Enthalpies -460.681484 Eh
Sum of electronic and thermal Free Energies -460.728215 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7997 -5.9499 -0.4402 15.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
5.1445 -14.6876 -53.7971 35.8795 -0.8857 -9.4936

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