GENERAL INFO

Title: 000256588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O4
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: -495.627394679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6783 -0.6455 -0.0156 2.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3446 -61.8688 -50.3364 7.3569 -0.1389 0.0662

JOB |

Energies

Energy Value Units
SCF Done: -495.627394315 Eh
Zero-point correction 0.128440 Eh
Thermal correction to Energy 0.138043 Eh
Thermal correction to Enthalpy 0.138988 Eh
Thermal correction to Gibbs Free Energy 0.091250 Eh
Sum of electronic and zero-point Energies -495.498954 Eh
Sum of electronic and thermal Energies -495.489351 Eh
Sum of electronic and thermal Enthalpies -495.488407 Eh
Sum of electronic and thermal Free Energies -495.536144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6867 -0.6096 -0.0163 2.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5998 -62.0846 -50.3359 7.0347 -0.1151 0.0138

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