GENERAL INFO

Title: 000208876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -498.018703315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.1157 -0.1972 0.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3446 -53.5605 -60.7890 -0.2035 -0.3875 -6.6542

JOB |

Energies

Energy Value Units
SCF Done: -498.018719054 Eh
Zero-point correction 0.175043 Eh
Thermal correction to Energy 0.186069 Eh
Thermal correction to Enthalpy 0.187013 Eh
Thermal correction to Gibbs Free Energy 0.137698 Eh
Sum of electronic and zero-point Energies -497.843677 Eh
Sum of electronic and thermal Energies -497.832650 Eh
Sum of electronic and thermal Enthalpies -497.831706 Eh
Sum of electronic and thermal Free Energies -497.881021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -0.2287 -0.0012 0.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3309 -64.7119 -49.6014 -0.0555 0.0134 0.0562

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