GENERAL INFO

Title: /BenzylAlcohol Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent BenzylAlcohol
Eps= 12.457000
Eps(inf)= 2.370368

JOB |

Energies

Energy Value Units
SCF Done: -670.502606788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2959 -3.5062 -0.8633 3.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3084 -89.1471 -75.3128 -7.4588 3.2068 -0.9097

JOB |

Energies

Energy Value Units
SCF Done: -670.502606788 Eh
Zero-point correction 0.243705 Eh
Thermal correction to Energy 0.257949 Eh
Thermal correction to Enthalpy 0.258893 Eh
Thermal correction to Gibbs Free Energy 0.201660 Eh
Sum of electronic and zero-point Energies -670.258901 Eh
Sum of electronic and thermal Energies -670.244658 Eh
Sum of electronic and thermal Enthalpies -670.243713 Eh
Sum of electronic and thermal Free Energies -670.300947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2959 -3.5062 -0.8633 3.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3084 -89.1471 -75.3128 -7.4588 3.2068 -0.9097

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