GENERAL INFO

Title: 000012661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10693
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: -304.851492687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8836 2.9290 0.0010 4.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5063 -33.0277 -34.4957 1.1208 0.0014 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -304.851492690 Eh
Zero-point correction 0.070347 Eh
Thermal correction to Energy 0.075700 Eh
Thermal correction to Enthalpy 0.076644 Eh
Thermal correction to Gibbs Free Energy 0.041713 Eh
Sum of electronic and zero-point Energies -304.781146 Eh
Sum of electronic and thermal Energies -304.775792 Eh
Sum of electronic and thermal Enthalpies -304.774848 Eh
Sum of electronic and thermal Free Energies -304.809780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8833 2.9293 -0.0010 4.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5897 -33.1684 -34.4957 -1.2328 0.0014 0.0014

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