GENERAL INFO

Title: 000137547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70921
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: -304.828837426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7702 1.6722 -0.0199 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1721 -38.5451 -34.4861 0.4304 -0.0328 -0.1202

JOB |

Energies

Energy Value Units
SCF Done: -304.828836988 Eh
Zero-point correction 0.068698 Eh
Thermal correction to Energy 0.075126 Eh
Thermal correction to Enthalpy 0.076070 Eh
Thermal correction to Gibbs Free Energy 0.038075 Eh
Sum of electronic and zero-point Energies -304.760139 Eh
Sum of electronic and thermal Energies -304.753711 Eh
Sum of electronic and thermal Enthalpies -304.752767 Eh
Sum of electronic and thermal Free Energies -304.790762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7743 -1.6704 0.0098 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3829 -38.5367 -34.4877 -0.1700 0.0318 -0.1468

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