GENERAL INFO

Title: /p-metoxi_benzyl_alcohol p-metoxi_benzyl_alcohol_0_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432577
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C8H10O2
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -461.052432662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0406 0.5573 -1.9673 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1544 -41.6455 -63.4204 7.9922 5.3009 -0.5278

JOB |

Energies

Energy Value Units
SCF Done: -461.052432662 Eh
Zero-point correction 0.162728 Eh
Thermal correction to Energy 0.172539 Eh
Thermal correction to Enthalpy 0.173483 Eh
Thermal correction to Gibbs Free Energy 0.127396 Eh
Sum of electronic and zero-point Energies -460.889705 Eh
Sum of electronic and thermal Energies -460.879894 Eh
Sum of electronic and thermal Enthalpies -460.878950 Eh
Sum of electronic and thermal Free Energies -460.925036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0406 0.5573 -1.9673 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1544 -41.6455 -63.4204 7.9922 5.3009 -0.5278

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