GENERAL INFO

Title: 000103032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83864
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: -345.303343743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5935 0.0946 0.0665 2.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9595 -39.4905 -39.3016 2.8182 4.5097 -0.9424

JOB |

Energies

Energy Value Units
SCF Done: -345.303340726 Eh
Zero-point correction 0.119439 Eh
Thermal correction to Energy 0.127702 Eh
Thermal correction to Enthalpy 0.128646 Eh
Thermal correction to Gibbs Free Energy 0.086582 Eh
Sum of electronic and zero-point Energies -345.183902 Eh
Sum of electronic and thermal Energies -345.175639 Eh
Sum of electronic and thermal Enthalpies -345.174695 Eh
Sum of electronic and thermal Free Energies -345.216759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5938 -0.0811 0.0700 2.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5246 -39.5149 -39.2625 2.7872 -4.4974 0.9138

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