GENERAL INFO

Title: /p-metoxi_benzyl_alcohol p-metoxi_benzyl_alcohol_Benzyl_alcohol_-1_1_O-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432576
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C8H9O2
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: -1 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: -460.514479005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9061 18.9247 -7.2677 27.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8499 -124.8622 -78.0000 -77.4581 31.5466 23.7361

JOB |

Energies

Energy Value Units
SCF Done: -460.514479005 Eh
Zero-point correction 0.147220 Eh
Thermal correction to Energy 0.156650 Eh
Thermal correction to Enthalpy 0.157595 Eh
Thermal correction to Gibbs Free Energy 0.111922 Eh
Sum of electronic and zero-point Energies -460.367259 Eh
Sum of electronic and thermal Energies -460.357829 Eh
Sum of electronic and thermal Enthalpies -460.356884 Eh
Sum of electronic and thermal Free Energies -460.402557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.9061 18.9247 -7.2677 27.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8499 -124.8622 -78.0000 -77.4581 31.5465 23.7361

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