GENERAL INFO

Title: 000140765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -304.874311848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9292 2.1199 -0.0009 4.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0574 -32.1404 -34.4933 1.9815 -0.0025 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -304.874307369 Eh
Zero-point correction 0.071621 Eh
Thermal correction to Energy 0.076499 Eh
Thermal correction to Enthalpy 0.077443 Eh
Thermal correction to Gibbs Free Energy 0.043480 Eh
Sum of electronic and zero-point Energies -304.802686 Eh
Sum of electronic and thermal Energies -304.797808 Eh
Sum of electronic and thermal Enthalpies -304.796864 Eh
Sum of electronic and thermal Free Energies -304.830827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8886 2.1934 -0.0009 4.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9495 -32.2946 -34.4933 2.1514 -0.0027 0.0011

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