GENERAL INFO

Title: 000068535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43410
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: -304.838732881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5076 1.2485 0.0122 2.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8296 -39.4065 -34.2081 5.2169 -0.0351 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -304.838731790 Eh
Zero-point correction 0.068996 Eh
Thermal correction to Energy 0.074938 Eh
Thermal correction to Enthalpy 0.075882 Eh
Thermal correction to Gibbs Free Energy 0.039147 Eh
Sum of electronic and zero-point Energies -304.769736 Eh
Sum of electronic and thermal Energies -304.763794 Eh
Sum of electronic and thermal Enthalpies -304.762850 Eh
Sum of electronic and thermal Free Energies -304.799584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4789 1.3045 0.0137 2.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5741 -39.7443 -34.2080 4.8944 -0.0427 0.0000

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