GENERAL INFO

Title: 000012012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6736
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: -418.094492288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8482 -4.7245 0.0017 5.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8942 -46.8293 -44.0570 -3.6485 -0.0032 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -418.094496342 Eh
Zero-point correction 0.080216 Eh
Thermal correction to Energy 0.087373 Eh
Thermal correction to Enthalpy 0.088317 Eh
Thermal correction to Gibbs Free Energy 0.048616 Eh
Sum of electronic and zero-point Energies -418.014281 Eh
Sum of electronic and thermal Energies -418.007124 Eh
Sum of electronic and thermal Enthalpies -418.006179 Eh
Sum of electronic and thermal Free Energies -418.045880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1987 -4.4947 -0.0008 5.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5826 -47.5810 -44.0570 3.8134 -0.0021 -0.0012

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