GENERAL INFO

Title: /NMR_IR/IR/wB97xD/Product/wB97xD wB97xD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8495
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 6 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: 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: -456.932272340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2776 -0.0135 5.1767 6.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2366 -43.4109 -117.1897 36.1255 -11.1824 42.2661

JOB |

Energies

Energy Value Units
SCF Done: -456.932272340 Eh
Zero-point correction 0.109654 Eh
Thermal correction to Energy 0.116779 Eh
Thermal correction to Enthalpy 0.117724 Eh
Thermal correction to Gibbs Free Energy 0.077699 Eh
Sum of electronic and zero-point Energies -456.822619 Eh
Sum of electronic and thermal Energies -456.815493 Eh
Sum of electronic and thermal Enthalpies -456.814549 Eh
Sum of electronic and thermal Free Energies -456.854573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2776 -0.0135 5.1767 6.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2367 -43.4109 -117.1897 36.1255 -11.1824 42.2661

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