GENERAL INFO

Title: /Acetonitrile TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28466
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -670.495515756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1724 2.2212 4.7693 6.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5389 -81.1177 -78.3738 -5.8077 2.6545 -8.0358

JOB |

Energies

Energy Value Units
SCF Done: -670.495515756 Eh
Zero-point correction 0.243113 Eh
Thermal correction to Energy 0.256910 Eh
Thermal correction to Enthalpy 0.257854 Eh
Thermal correction to Gibbs Free Energy 0.202166 Eh
Sum of electronic and zero-point Energies -670.252403 Eh
Sum of electronic and thermal Energies -670.238606 Eh
Sum of electronic and thermal Enthalpies -670.237662 Eh
Sum of electronic and thermal Free Energies -670.293350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1724 2.2212 4.7693 6.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5389 -81.1177 -78.3738 -5.8077 2.6545 -8.0358

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