GENERAL INFO

Title: 000079041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51693
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: -495.656141161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9925 -1.9070 0.0991 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7181 -52.1579 -57.1390 -4.3174 1.9148 1.8412

JOB |

Energies

Energy Value Units
SCF Done: -495.656145766 Eh
Zero-point correction 0.128421 Eh
Thermal correction to Energy 0.138749 Eh
Thermal correction to Enthalpy 0.139693 Eh
Thermal correction to Gibbs Free Energy 0.091672 Eh
Sum of electronic and zero-point Energies -495.527725 Eh
Sum of electronic and thermal Energies -495.517397 Eh
Sum of electronic and thermal Enthalpies -495.516453 Eh
Sum of electronic and thermal Free Energies -495.564474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9445 1.9033 0.3410 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5031 -52.0973 -57.5291 -3.8083 -2.3613 -1.2312

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