GENERAL INFO

Title: 000077983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -495.666312932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1067 -0.2612 0.7633 0.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9245 -62.0683 -52.1401 5.3865 1.0681 -0.9928

JOB |

Energies

Energy Value Units
SCF Done: -495.666304813 Eh
Zero-point correction 0.129482 Eh
Thermal correction to Energy 0.139384 Eh
Thermal correction to Enthalpy 0.140328 Eh
Thermal correction to Gibbs Free Energy 0.092731 Eh
Sum of electronic and zero-point Energies -495.536823 Eh
Sum of electronic and thermal Energies -495.526921 Eh
Sum of electronic and thermal Enthalpies -495.525976 Eh
Sum of electronic and thermal Free Energies -495.573573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1099 0.4866 0.6432 0.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3890 -60.8348 -53.8605 3.7951 -2.1855 4.0521

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