GENERAL INFO

Title: 000000743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 4
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: -495.665049304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 2.9683 0.0284 2.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8148 -63.1481 -50.8846 -0.0295 -0.1071 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -495.665049962 Eh
Zero-point correction 0.129570 Eh
Thermal correction to Energy 0.139552 Eh
Thermal correction to Enthalpy 0.140496 Eh
Thermal correction to Gibbs Free Energy 0.091889 Eh
Sum of electronic and zero-point Energies -495.535480 Eh
Sum of electronic and thermal Energies -495.525498 Eh
Sum of electronic and thermal Enthalpies -495.524554 Eh
Sum of electronic and thermal Free Energies -495.573161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.9684 0.0124 2.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8147 -63.3119 -50.8850 0.0069 0.1028 -0.0720

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