GENERAL INFO

Title: 000075118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -344.100687578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4248 1.4293 -0.5806 1.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6133 -42.7146 -43.8520 -3.0787 0.8340 -0.4863

JOB |

Energies

Energy Value Units
SCF Done: -344.100693204 Eh
Zero-point correction 0.096896 Eh
Thermal correction to Energy 0.104390 Eh
Thermal correction to Enthalpy 0.105334 Eh
Thermal correction to Gibbs Free Energy 0.065027 Eh
Sum of electronic and zero-point Energies -344.003797 Eh
Sum of electronic and thermal Energies -343.996303 Eh
Sum of electronic and thermal Enthalpies -343.995359 Eh
Sum of electronic and thermal Free Energies -344.035666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 -1.5513 0.0040 1.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7457 -42.2914 -44.0414 3.4338 0.0081 0.0085

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