GENERAL INFO

Title: /BenzylAlcohol TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28450
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: -670.514969057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7285 -7.9026 2.0822 11.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3760 -94.9210 -79.7715 -10.9614 -0.7591 8.5406

JOB |

Energies

Energy Value Units
SCF Done: -670.514969057 Eh
Zero-point correction 0.237751 Eh
Thermal correction to Energy 0.252386 Eh
Thermal correction to Enthalpy 0.253330 Eh
Thermal correction to Gibbs Free Energy 0.194861 Eh
Sum of electronic and zero-point Energies -670.277219 Eh
Sum of electronic and thermal Energies -670.262583 Eh
Sum of electronic and thermal Enthalpies -670.261639 Eh
Sum of electronic and thermal Free Energies -670.320108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7285 -7.9026 2.0822 11.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3760 -94.9210 -79.7715 -10.9614 -0.7591 8.5406

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