GENERAL INFO

Title: /p-metoxi_benzyl_alcohol p-metoxi_benzyl_alcohol_-1_1_C-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432574
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: -460.492268796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2872 11.2724 -2.1575 18.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7751 -101.1527 -62.5352 -42.4634 0.5616 -1.2921

JOB |

Energies

Energy Value Units
SCF Done: -460.492268796 Eh
Zero-point correction 0.145981 Eh
Thermal correction to Energy 0.156232 Eh
Thermal correction to Enthalpy 0.157177 Eh
Thermal correction to Gibbs Free Energy 0.110497 Eh
Sum of electronic and zero-point Energies -460.346288 Eh
Sum of electronic and thermal Energies -460.336036 Eh
Sum of electronic and thermal Enthalpies -460.335092 Eh
Sum of electronic and thermal Free Energies -460.381772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2872 11.2724 -2.1575 18.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7751 -101.1528 -62.5352 -42.4634 0.5616 -1.2921

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