GENERAL INFO

Title: /Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat/TS_Guess/Guess Guess
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8005
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 8 O 5
Calculation type: Single point Structure
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: -533.284195359 Eh
Zero-point correction 0.128649 Eh
Thermal correction to Energy 0.137634 Eh
Thermal correction to Enthalpy 0.138578 Eh
Thermal correction to Gibbs Free Energy 0.094677 Eh
Sum of electronic and zero-point Energies -533.155546 Eh
Sum of electronic and thermal Energies -533.146562 Eh
Sum of electronic and thermal Enthalpies -533.145617 Eh
Sum of electronic and thermal Free Energies -533.189519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5374 -1.7383 1.8053 8.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5237 -84.4679 -41.9027 77.8170 49.2739 15.7570

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