GENERAL INFO

Title: 000078968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51746
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: -304.810202697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9868 -24.9710 -37.7065 0.0022 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -304.810202703 Eh
Zero-point correction 0.071243 Eh
Thermal correction to Energy 0.076370 Eh
Thermal correction to Enthalpy 0.077314 Eh
Thermal correction to Gibbs Free Energy 0.042559 Eh
Sum of electronic and zero-point Energies -304.738960 Eh
Sum of electronic and thermal Energies -304.733833 Eh
Sum of electronic and thermal Enthalpies -304.732889 Eh
Sum of electronic and thermal Free Energies -304.767644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9868 -24.9710 -37.7065 -0.0012 0.0000 -0.0001

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