GENERAL INFO

Title: 000164550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 O 5
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: -529.151487007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7263 0.9840 -0.4353 2.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4039 -60.2370 -71.4406 -4.8313 -0.6760 0.4980

JOB |

Energies

Energy Value Units
SCF Done: -529.151488809 Eh
Zero-point correction 0.056933 Eh
Thermal correction to Energy 0.065900 Eh
Thermal correction to Enthalpy 0.066845 Eh
Thermal correction to Gibbs Free Energy 0.019789 Eh
Sum of electronic and zero-point Energies -529.094556 Eh
Sum of electronic and thermal Energies -529.085588 Eh
Sum of electronic and thermal Enthalpies -529.084644 Eh
Sum of electronic and thermal Free Energies -529.131700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4375 0.0291 -1.3216 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4666 -71.4328 -60.1486 -0.0320 3.7134 -0.0580

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