GENERAL INFO

Title: 000123249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 2
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: -345.307436234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5409 -3.2220 -0.0107 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3954 -43.9825 -40.2348 -2.9878 0.0097 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -345.307434734 Eh
Zero-point correction 0.119073 Eh
Thermal correction to Energy 0.127492 Eh
Thermal correction to Enthalpy 0.128436 Eh
Thermal correction to Gibbs Free Energy 0.085370 Eh
Sum of electronic and zero-point Energies -345.188362 Eh
Sum of electronic and thermal Energies -345.179943 Eh
Sum of electronic and thermal Enthalpies -345.178999 Eh
Sum of electronic and thermal Free Energies -345.222065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5149 -3.2504 0.0124 4.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1872 -44.1999 -40.2349 3.5268 -0.0246 -0.0067

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