GENERAL INFO

Title: 000192866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -570.753931991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5416 0.1796 3.2263 3.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5977 -63.5064 -62.3681 8.1614 -3.8274 -0.6599

JOB |

Energies

Energy Value Units
SCF Done: -570.753944917 Eh
Zero-point correction 0.133822 Eh
Thermal correction to Energy 0.144644 Eh
Thermal correction to Enthalpy 0.145589 Eh
Thermal correction to Gibbs Free Energy 0.096179 Eh
Sum of electronic and zero-point Energies -570.620123 Eh
Sum of electronic and thermal Energies -570.609301 Eh
Sum of electronic and thermal Enthalpies -570.608356 Eh
Sum of electronic and thermal Free Energies -570.657766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4345 -2.1932 -2.7959 3.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5326 -65.7362 -62.6491 5.9865 -3.0942 0.2997

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