GENERAL INFO

Title: 000127013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67782
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: -497.983985439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 2.6664 3.5691 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8973 -53.8318 -54.3995 -6.6472 5.7146 -0.3613

JOB |

Energies

Energy Value Units
SCF Done: -497.983999374 Eh
Zero-point correction 0.173481 Eh
Thermal correction to Energy 0.185082 Eh
Thermal correction to Enthalpy 0.186027 Eh
Thermal correction to Gibbs Free Energy 0.135775 Eh
Sum of electronic and zero-point Energies -497.810519 Eh
Sum of electronic and thermal Energies -497.798917 Eh
Sum of electronic and thermal Enthalpies -497.797973 Eh
Sum of electronic and thermal Free Energies -497.848225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4332 2.6060 -3.6297 4.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5205 -54.0596 -54.7003 6.7075 5.5182 0.2354

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