GENERAL INFO

Title: /NMR_IR/IR/wB97xD/Product/B3LYP B3LYP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8498
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 6 O 4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -457.075760660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1847 0.0650 5.1329 6.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8812 -42.5000 -117.1349 35.4476 -10.8275 41.4028

JOB |

Energies

Energy Value Units
SCF Done: -457.075760660 Eh
Zero-point correction 0.107867 Eh
Thermal correction to Energy 0.115154 Eh
Thermal correction to Enthalpy 0.116099 Eh
Thermal correction to Gibbs Free Energy 0.075645 Eh
Sum of electronic and zero-point Energies -456.967894 Eh
Sum of electronic and thermal Energies -456.960606 Eh
Sum of electronic and thermal Enthalpies -456.959662 Eh
Sum of electronic and thermal Free Energies -457.000116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1847 0.0650 5.1329 6.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8812 -42.5000 -117.1348 35.4476 -10.8275 41.4027

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