GENERAL INFO

Title: /Benzyl_alcohol Benzyl_alcohol_-1_1_C-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432595
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: -346.046170623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3276 -1.8181 10.3945 11.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2367 -51.6004 -75.0207 -0.1801 8.0337 6.2966

JOB |

Energies

Energy Value Units
SCF Done: -346.046170623 Eh
Zero-point correction 0.114815 Eh
Thermal correction to Energy 0.122214 Eh
Thermal correction to Enthalpy 0.123158 Eh
Thermal correction to Gibbs Free Energy 0.083505 Eh
Sum of electronic and zero-point Energies -345.931355 Eh
Sum of electronic and thermal Energies -345.923956 Eh
Sum of electronic and thermal Enthalpies -345.923012 Eh
Sum of electronic and thermal Free Energies -345.962666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3276 -1.8181 10.3945 11.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2367 -51.6004 -75.0207 -0.1801 8.0337 6.2966

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