GENERAL INFO

Title: /NMR_IR/IR/BP86/Carbonate_Water_NoAl Carbonate_Water_NoAl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8519
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 5 O 4
Calculation type: Geometry optimization Minimum
Method(s): RBP86
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: -456.572117669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2304 -48.0891 -17.6062 51.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7895 -533.8099 -110.4631 -58.3335 -21.8415 -175.0523

JOB |

Energies

Energy Value Units
SCF Done: -456.572117669 Eh
Zero-point correction 0.088859 Eh
Thermal correction to Energy 0.096599 Eh
Thermal correction to Enthalpy 0.097544 Eh
Thermal correction to Gibbs Free Energy 0.055190 Eh
Sum of electronic and zero-point Energies -456.483259 Eh
Sum of electronic and thermal Energies -456.475518 Eh
Sum of electronic and thermal Enthalpies -456.474574 Eh
Sum of electronic and thermal Free Energies -456.516928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2304 -48.0891 -17.6062 51.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7895 -533.8098 -110.4631 -58.3334 -21.8415 -175.0523

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