GENERAL INFO

Title: /Chloroform TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28406
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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -670.491852061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6583 2.2726 4.0865 5.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7993 -81.7043 -77.6096 -5.2463 2.4152 -7.6488

JOB |

Energies

Energy Value Units
SCF Done: -670.491852061 Eh
Zero-point correction 0.243112 Eh
Thermal correction to Energy 0.257008 Eh
Thermal correction to Enthalpy 0.257952 Eh
Thermal correction to Gibbs Free Energy 0.201889 Eh
Sum of electronic and zero-point Energies -670.248740 Eh
Sum of electronic and thermal Energies -670.234844 Eh
Sum of electronic and thermal Enthalpies -670.233900 Eh
Sum of electronic and thermal Free Energies -670.289963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6583 2.2726 4.0865 5.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7993 -81.7043 -77.6096 -5.2463 2.4152 -7.6488

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