GENERAL INFO

Title: 000000952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1226
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: -496.792743665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6227 1.3804 -0.8043 3.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7658 -48.4715 -51.1721 -3.9099 1.6999 1.6817

JOB |

Energies

Energy Value Units
SCF Done: -496.792710877 Eh
Zero-point correction 0.153850 Eh
Thermal correction to Energy 0.163274 Eh
Thermal correction to Enthalpy 0.164218 Eh
Thermal correction to Gibbs Free Energy 0.119353 Eh
Sum of electronic and zero-point Energies -496.638861 Eh
Sum of electronic and thermal Energies -496.629437 Eh
Sum of electronic and thermal Enthalpies -496.628492 Eh
Sum of electronic and thermal Free Energies -496.673358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5691 1.5098 0.7417 3.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1241 -48.3565 -51.0988 2.9019 1.9876 -1.6860

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