GENERAL INFO

Title: 000094297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61845
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: -345.306842253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0433 1.2202 0.3133 3.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1905 -44.9834 -42.9383 -10.3361 -2.1824 -0.7944

JOB |

Energies

Energy Value Units
SCF Done: -345.306847748 Eh
Zero-point correction 0.119264 Eh
Thermal correction to Energy 0.128020 Eh
Thermal correction to Enthalpy 0.128964 Eh
Thermal correction to Gibbs Free Energy 0.085084 Eh
Sum of electronic and zero-point Energies -345.187584 Eh
Sum of electronic and thermal Energies -345.178828 Eh
Sum of electronic and thermal Enthalpies -345.177884 Eh
Sum of electronic and thermal Free Energies -345.221764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9877 -1.3864 0.0217 3.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5290 -46.0121 -42.7003 -9.9436 -0.0397 -0.0154

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