GENERAL INFO

Title: /1-Phenylethanol 1-Phenylethanol_0_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432546
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C8H10O
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: -385.893702426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6994 1.5519 0.3698 2.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0230 -57.4661 -55.2925 -11.0082 1.5295 -0.7151

JOB |

Energies

Energy Value Units
SCF Done: -385.893702426 Eh
Zero-point correction 0.158417 Eh
Thermal correction to Energy 0.166917 Eh
Thermal correction to Enthalpy 0.167861 Eh
Thermal correction to Gibbs Free Energy 0.125050 Eh
Sum of electronic and zero-point Energies -385.735285 Eh
Sum of electronic and thermal Energies -385.726786 Eh
Sum of electronic and thermal Enthalpies -385.725841 Eh
Sum of electronic and thermal Free Energies -385.768652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6994 1.5519 0.3698 2.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0230 -57.4661 -55.2925 -11.0082 1.5295 -0.7151

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