GENERAL INFO

Title: /Benzyl_alcohol Benzyl_alcohol_-1_1_O-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432596
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C7H7O
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: -346.064653534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4976 -5.4103 8.7711 10.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4651 -57.0774 -69.7828 6.5202 -6.1029 10.0052

JOB |

Energies

Energy Value Units
SCF Done: -346.064653534 Eh
Zero-point correction 0.115220 Eh
Thermal correction to Energy 0.121919 Eh
Thermal correction to Enthalpy 0.122863 Eh
Thermal correction to Gibbs Free Energy 0.084188 Eh
Sum of electronic and zero-point Energies -345.949433 Eh
Sum of electronic and thermal Energies -345.942735 Eh
Sum of electronic and thermal Enthalpies -345.941791 Eh
Sum of electronic and thermal Free Energies -345.980465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4975 -5.4103 8.7711 10.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4652 -57.0774 -69.7828 6.5202 -6.1028 10.0052

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