GENERAL INFO

Title: 000095259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61124
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: -571.934605837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5470 0.6181 -0.9069 2.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7342 -61.1096 -59.3169 -7.0775 0.7117 5.5839

JOB |

Energies

Energy Value Units
SCF Done: -571.934660110 Eh
Zero-point correction 0.155763 Eh
Thermal correction to Energy 0.167122 Eh
Thermal correction to Enthalpy 0.168067 Eh
Thermal correction to Gibbs Free Energy 0.118364 Eh
Sum of electronic and zero-point Energies -571.778897 Eh
Sum of electronic and thermal Energies -571.767538 Eh
Sum of electronic and thermal Enthalpies -571.766594 Eh
Sum of electronic and thermal Free Energies -571.816296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6341 0.3386 -0.7982 2.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3297 -59.1622 -60.3685 -6.5616 1.1381 5.2807

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