GENERAL INFO

Title: 000078501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -496.823096536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3658 -0.7538 -1.0905 1.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8556 -47.2987 -53.5258 -7.3565 3.4974 -5.5706

JOB |

Energies

Energy Value Units
SCF Done: -496.823096235 Eh
Zero-point correction 0.151540 Eh
Thermal correction to Energy 0.162197 Eh
Thermal correction to Enthalpy 0.163141 Eh
Thermal correction to Gibbs Free Energy 0.115526 Eh
Sum of electronic and zero-point Energies -496.671556 Eh
Sum of electronic and thermal Energies -496.660899 Eh
Sum of electronic and thermal Enthalpies -496.659955 Eh
Sum of electronic and thermal Free Energies -496.707570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4059 -0.7896 -1.0505 1.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7027 -49.9034 -55.1117 -10.4774 5.4582 -3.4391

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