GENERAL INFO

Title: /1-(4-Methoxyphenyl)ethanol 1-(4-Methoxyphenyl)ethanol_-1_1_O-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432566
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C9H11O2
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: -499.816605639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6552 13.1224 -11.2475 26.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9008 -105.5657 -97.0027 -61.4156 50.3856 27.2263

JOB |

Energies

Energy Value Units
SCF Done: -499.816605639 Eh
Zero-point correction 0.175049 Eh
Thermal correction to Energy 0.185756 Eh
Thermal correction to Enthalpy 0.186700 Eh
Thermal correction to Gibbs Free Energy 0.138807 Eh
Sum of electronic and zero-point Energies -499.641556 Eh
Sum of electronic and thermal Energies -499.630850 Eh
Sum of electronic and thermal Enthalpies -499.629906 Eh
Sum of electronic and thermal Free Energies -499.677798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6552 13.1224 -11.2475 26.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9008 -105.5657 -97.0027 -61.4156 50.3856 27.2263

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