GENERAL INFO

Title: 000186131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 O 3
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: -418.042416390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1806 -1.6325 0.0009 7.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0279 -52.8663 -44.1950 3.1555 -0.0032 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -418.042421649 Eh
Zero-point correction 0.079110 Eh
Thermal correction to Energy 0.086196 Eh
Thermal correction to Enthalpy 0.087140 Eh
Thermal correction to Gibbs Free Energy 0.047483 Eh
Sum of electronic and zero-point Energies -417.963312 Eh
Sum of electronic and thermal Energies -417.956226 Eh
Sum of electronic and thermal Enthalpies -417.955281 Eh
Sum of electronic and thermal Free Energies -417.994939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4454 4.9572 0.0009 7.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9912 -48.3385 -44.1947 5.1351 0.0017 0.0018

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