GENERAL INFO

Title: /Ethanol TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28356
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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -670.499339255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6802 2.4222 5.2313 6.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3154 -80.9337 -78.5694 -5.3093 2.4686 -8.3393

JOB |

Energies

Energy Value Units
SCF Done: -670.499339255 Eh
Zero-point correction 0.242996 Eh
Thermal correction to Energy 0.256732 Eh
Thermal correction to Enthalpy 0.257676 Eh
Thermal correction to Gibbs Free Energy 0.202003 Eh
Sum of electronic and zero-point Energies -670.256343 Eh
Sum of electronic and thermal Energies -670.242607 Eh
Sum of electronic and thermal Enthalpies -670.241663 Eh
Sum of electronic and thermal Free Energies -670.297336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6802 2.4222 5.2313 6.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3154 -80.9338 -78.5694 -5.3093 2.4686 -8.3393

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