GENERAL INFO

Title: 000114485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108912
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: -570.729922479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4925 3.9367 -3.1184 5.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7161 -62.5021 -55.6821 -8.8448 -7.0458 -1.0609

JOB |

Energies

Energy Value Units
SCF Done: -570.729927829 Eh
Zero-point correction 0.133233 Eh
Thermal correction to Energy 0.143908 Eh
Thermal correction to Enthalpy 0.144852 Eh
Thermal correction to Gibbs Free Energy 0.096591 Eh
Sum of electronic and zero-point Energies -570.596694 Eh
Sum of electronic and thermal Energies -570.586020 Eh
Sum of electronic and thermal Enthalpies -570.585076 Eh
Sum of electronic and thermal Free Energies -570.633337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3438 4.1421 2.9642 5.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1547 -62.9333 -55.0009 8.7522 -7.1921 1.3549

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