GENERAL INFO

Title: /1-Phenylethanol 1-Phenylethanol_-1_1_O-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432545
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C8H9O
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: -385.361145142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3635 11.9643 -8.9976 26.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7066 -88.5115 -77.9453 -51.2310 39.6126 20.8640

JOB |

Energies

Energy Value Units
SCF Done: -385.361145142 Eh
Zero-point correction 0.143291 Eh
Thermal correction to Energy 0.151377 Eh
Thermal correction to Enthalpy 0.152321 Eh
Thermal correction to Gibbs Free Energy 0.110372 Eh
Sum of electronic and zero-point Energies -385.217854 Eh
Sum of electronic and thermal Energies -385.209769 Eh
Sum of electronic and thermal Enthalpies -385.208824 Eh
Sum of electronic and thermal Free Energies -385.250773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3635 11.9643 -8.9976 26.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7065 -88.5116 -77.9453 -51.2310 39.6126 20.8640

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