GENERAL INFO

Title: 000122477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91916
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: -495.634685257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5976 -0.6969 -0.0270 0.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3358 -48.5055 -52.2096 -8.0221 9.0244 2.8868

JOB |

Energies

Energy Value Units
SCF Done: -495.634692871 Eh
Zero-point correction 0.128574 Eh
Thermal correction to Energy 0.138159 Eh
Thermal correction to Enthalpy 0.139103 Eh
Thermal correction to Gibbs Free Energy 0.090933 Eh
Sum of electronic and zero-point Energies -495.506119 Eh
Sum of electronic and thermal Energies -495.496534 Eh
Sum of electronic and thermal Enthalpies -495.495590 Eh
Sum of electronic and thermal Free Energies -495.543759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6078 0.6841 0.0777 0.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1911 -49.2446 -51.6525 8.9255 -8.2587 3.2091

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