GENERAL INFO

Title: /Water TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28200
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: -670.511807231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7440 -7.9378 2.2443 11.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6661 -92.0859 -81.8836 -11.0381 -1.0337 8.5044

JOB |

Energies

Energy Value Units
SCF Done: -670.511807231 Eh
Zero-point correction 0.239041 Eh
Thermal correction to Energy 0.253649 Eh
Thermal correction to Enthalpy 0.254594 Eh
Thermal correction to Gibbs Free Energy 0.196058 Eh
Sum of electronic and zero-point Energies -670.272767 Eh
Sum of electronic and thermal Energies -670.258158 Eh
Sum of electronic and thermal Enthalpies -670.257214 Eh
Sum of electronic and thermal Free Energies -670.315749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7439 -7.9378 2.2443 11.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6661 -92.0860 -81.8836 -11.0381 -1.0337 8.5044

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