GENERAL INFO

Title: 000083766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -456.396177785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6993 -0.1780 0.0334 0.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9419 -54.3689 -44.2309 -9.8011 0.0795 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -456.396179446 Eh
Zero-point correction 0.100315 Eh
Thermal correction to Energy 0.107676 Eh
Thermal correction to Enthalpy 0.108620 Eh
Thermal correction to Gibbs Free Energy 0.067532 Eh
Sum of electronic and zero-point Energies -456.295865 Eh
Sum of electronic and thermal Energies -456.288504 Eh
Sum of electronic and thermal Enthalpies -456.287560 Eh
Sum of electronic and thermal Free Energies -456.328647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6919 0.2053 0.0326 0.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2128 -55.1105 -44.2309 -9.0951 -0.0566 0.0273

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