GENERAL INFO

Title: /BenzylAlcohol TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
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: -670.495638181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1463 2.5621 5.1946 6.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6592 -82.0661 -77.2423 -4.2978 2.3099 -7.8223

JOB |

Energies

Energy Value Units
SCF Done: -670.495638181 Eh
Zero-point correction 0.243073 Eh
Thermal correction to Energy 0.256932 Eh
Thermal correction to Enthalpy 0.257876 Eh
Thermal correction to Gibbs Free Energy 0.202000 Eh
Sum of electronic and zero-point Energies -670.252565 Eh
Sum of electronic and thermal Energies -670.238706 Eh
Sum of electronic and thermal Enthalpies -670.237762 Eh
Sum of electronic and thermal Free Energies -670.293638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1463 2.5621 5.1946 6.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6592 -82.0661 -77.2423 -4.2979 2.3099 -7.8223

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