GENERAL INFO

Title: /Racemization/Int Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8375
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 5 O 4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -456.397886704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2510 -43.9328 36.3391 59.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4807 -454.0596 -317.2609 -167.1830 137.9969 334.2007

JOB |

Energies

Energy Value Units
SCF Done: -456.397886704 Eh
Zero-point correction 0.095231 Eh
Thermal correction to Energy 0.100943 Eh
Thermal correction to Enthalpy 0.101888 Eh
Thermal correction to Gibbs Free Energy 0.065570 Eh
Sum of electronic and zero-point Energies -456.302656 Eh
Sum of electronic and thermal Energies -456.296943 Eh
Sum of electronic and thermal Enthalpies -456.295999 Eh
Sum of electronic and thermal Free Energies -456.332316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2510 -43.9328 36.3391 59.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4807 -454.0596 -317.2610 -167.1830 137.9969 334.2008

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