GENERAL INFO

Title: /Mechanisms/No_Al/Water_Catalyzed/TS_Water/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8007
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 8 O 5
Calculation type: Single point TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -533.309771966 Eh
Zero-point correction 0.130166 Eh
Thermal correction to Energy 0.139261 Eh
Thermal correction to Enthalpy 0.140206 Eh
Thermal correction to Gibbs Free Energy 0.095456 Eh
Sum of electronic and zero-point Energies -533.179606 Eh
Sum of electronic and thermal Energies -533.170511 Eh
Sum of electronic and thermal Enthalpies -533.169566 Eh
Sum of electronic and thermal Free Energies -533.214316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8472 1.1633 -3.0064 9.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6966 -19.3882 -82.2396 87.2576 44.1258 -25.4204

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