GENERAL INFO

Title: 000193438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116007
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: -570.759131112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0661 -2.3840 -0.9896 2.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0323 -66.8261 -57.9286 -11.0305 8.8856 2.0734

JOB |

Energies

Energy Value Units
SCF Done: -570.759141368 Eh
Zero-point correction 0.132540 Eh
Thermal correction to Energy 0.143666 Eh
Thermal correction to Enthalpy 0.144610 Eh
Thermal correction to Gibbs Free Energy 0.094207 Eh
Sum of electronic and zero-point Energies -570.626601 Eh
Sum of electronic and thermal Energies -570.615476 Eh
Sum of electronic and thermal Enthalpies -570.614531 Eh
Sum of electronic and thermal Free Energies -570.664934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2973 -2.5043 -0.5550 2.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7862 -63.1964 -54.9968 -10.3776 10.7551 0.0014

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