GENERAL INFO

Title: /Racemization/TS_Rac/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8382
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 5 O 4
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: -1 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: -456.264743798 Eh
Zero-point correction 0.095268 Eh
Thermal correction to Energy 0.100774 Eh
Thermal correction to Enthalpy 0.101718 Eh
Thermal correction to Gibbs Free Energy 0.065609 Eh
Sum of electronic and zero-point Energies -456.169475 Eh
Sum of electronic and thermal Energies -456.163970 Eh
Sum of electronic and thermal Enthalpies -456.163025 Eh
Sum of electronic and thermal Free Energies -456.199135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2577 -43.9924 34.3390 57.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4017 -453.9758 -292.0865 -130.7020 109.7223 315.3460

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