GENERAL INFO

Title: 000006656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3463
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: -345.344108035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5194 -1.4600 0.0059 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5041 -46.1237 -42.7552 -3.1885 0.0470 0.0206

JOB |

Energies

Energy Value Units
SCF Done: -345.344101279 Eh
Zero-point correction 0.120201 Eh
Thermal correction to Energy 0.128434 Eh
Thermal correction to Enthalpy 0.129378 Eh
Thermal correction to Gibbs Free Energy 0.087456 Eh
Sum of electronic and zero-point Energies -345.223901 Eh
Sum of electronic and thermal Energies -345.215668 Eh
Sum of electronic and thermal Enthalpies -345.214723 Eh
Sum of electronic and thermal Free Energies -345.256645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4803 1.4998 0.0016 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4173 -46.4471 -42.7550 2.9677 -0.0029 0.0012

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