GENERAL INFO

Title: 000104532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -494.454649343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5855 -4.5024 -0.4132 5.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6916 -52.0405 -53.2684 -7.3602 -0.1712 0.6937

JOB |

Energies

Energy Value Units
SCF Done: -494.454628993 Eh
Zero-point correction 0.109121 Eh
Thermal correction to Energy 0.117293 Eh
Thermal correction to Enthalpy 0.118237 Eh
Thermal correction to Gibbs Free Energy 0.074976 Eh
Sum of electronic and zero-point Energies -494.345508 Eh
Sum of electronic and thermal Energies -494.337336 Eh
Sum of electronic and thermal Enthalpies -494.336392 Eh
Sum of electronic and thermal Free Energies -494.379653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5999 4.4545 0.7043 5.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1489 -52.6341 -53.1913 7.7941 0.8260 0.6710

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