GENERAL INFO

Title: 000086599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 3
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: -421.659809838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4185 -1.4067 2.4763 2.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2500 -46.9734 -52.5143 2.5993 1.5881 2.0478

JOB |

Energies

Energy Value Units
SCF Done: -421.659802376 Eh
Zero-point correction 0.146273 Eh
Thermal correction to Energy 0.156589 Eh
Thermal correction to Enthalpy 0.157533 Eh
Thermal correction to Gibbs Free Energy 0.109704 Eh
Sum of electronic and zero-point Energies -421.513529 Eh
Sum of electronic and thermal Energies -421.503214 Eh
Sum of electronic and thermal Enthalpies -421.502270 Eh
Sum of electronic and thermal Free Energies -421.550099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4885 -1.3828 -2.4769 2.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7862 -48.8873 -51.1180 -1.9989 0.5976 -2.8191

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