GENERAL INFO

Title: 000004093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -306.086143932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3555 -1.2827 0.0005 1.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5133 -36.2121 -36.6853 -5.6814 0.0002 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -306.086143395 Eh
Zero-point correction 0.092686 Eh
Thermal correction to Energy 0.099229 Eh
Thermal correction to Enthalpy 0.100173 Eh
Thermal correction to Gibbs Free Energy 0.062420 Eh
Sum of electronic and zero-point Energies -305.993457 Eh
Sum of electronic and thermal Energies -305.986915 Eh
Sum of electronic and thermal Enthalpies -305.985970 Eh
Sum of electronic and thermal Free Energies -306.023724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2836 -1.3547 -0.0002 1.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9395 -36.9859 -36.6854 -5.4881 -0.0005 -0.0001

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