GENERAL INFO

Title: 000090428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 5
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: -571.929726459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8249 0.0309 -2.6715 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8171 -61.8258 -61.3187 1.5948 8.6596 -1.3494

JOB |

Energies

Energy Value Units
SCF Done: -571.929731939 Eh
Zero-point correction 0.155607 Eh
Thermal correction to Energy 0.167072 Eh
Thermal correction to Enthalpy 0.168017 Eh
Thermal correction to Gibbs Free Energy 0.118206 Eh
Sum of electronic and zero-point Energies -571.774125 Eh
Sum of electronic and thermal Energies -571.762659 Eh
Sum of electronic and thermal Enthalpies -571.761715 Eh
Sum of electronic and thermal Free Energies -571.811526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8819 2.6218 0.4090 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8687 -60.3830 -62.1908 7.5744 2.8931 -1.0233

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