GENERAL INFO

Title: /CarbonTetraChloride TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28426
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 CarbonTetraChloride
Eps= 2.228000
Eps(inf)= 2.131892

JOB |

Energies

Energy Value Units
SCF Done: -670.485773689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5636 2.1305 3.3958 6.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4398 -81.9364 -77.2908 -4.8186 2.0619 -7.1590

JOB |

Energies

Energy Value Units
SCF Done: -670.485773689 Eh
Zero-point correction 0.243595 Eh
Thermal correction to Energy 0.257438 Eh
Thermal correction to Enthalpy 0.258382 Eh
Thermal correction to Gibbs Free Energy 0.202485 Eh
Sum of electronic and zero-point Energies -670.242179 Eh
Sum of electronic and thermal Energies -670.228336 Eh
Sum of electronic and thermal Enthalpies -670.227392 Eh
Sum of electronic and thermal Free Energies -670.283289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5636 2.1305 3.3958 6.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4398 -81.9364 -77.2908 -4.8186 2.0618 -7.1590

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