GENERAL INFO

Title: 000201434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 6
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -605.508876149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 -3.8798 1.7324 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1467 -62.6152 -90.3716 -2.5960 11.5983 7.5091

JOB |

Energies

Energy Value Units
SCF Done: -605.508856769 Eh
Zero-point correction 0.084235 Eh
Thermal correction to Energy 0.093411 Eh
Thermal correction to Enthalpy 0.094355 Eh
Thermal correction to Gibbs Free Energy 0.048120 Eh
Sum of electronic and zero-point Energies -605.424622 Eh
Sum of electronic and thermal Energies -605.415446 Eh
Sum of electronic and thermal Enthalpies -605.414501 Eh
Sum of electronic and thermal Free Energies -605.460737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0005 -0.0007 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3724 -88.2126 -59.6626 3.9433 -2.8560 0.8231

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