GENERAL INFO

Title: /Water TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28196
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -670.493812498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8616 2.4167 5.7657 6.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7866 -80.7216 -78.9127 -4.6750 2.1228 -8.4166

JOB |

Energies

Energy Value Units
SCF Done: -670.493812498 Eh
Zero-point correction 0.243047 Eh
Thermal correction to Energy 0.256677 Eh
Thermal correction to Enthalpy 0.257621 Eh
Thermal correction to Gibbs Free Energy 0.202821 Eh
Sum of electronic and zero-point Energies -670.250765 Eh
Sum of electronic and thermal Energies -670.237136 Eh
Sum of electronic and thermal Enthalpies -670.236191 Eh
Sum of electronic and thermal Free Energies -670.290991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8616 2.4167 5.7657 6.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7866 -80.7216 -78.9127 -4.6750 2.1228 -8.4166

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