GENERAL INFO

Title: 000145406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 1
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: -229.645165968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1424 -0.9410 -0.0002 1.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9186 -31.0033 -32.3061 0.8617 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -229.645162456 Eh
Zero-point correction 0.063901 Eh
Thermal correction to Energy 0.069296 Eh
Thermal correction to Enthalpy 0.070241 Eh
Thermal correction to Gibbs Free Energy 0.035929 Eh
Sum of electronic and zero-point Energies -229.581261 Eh
Sum of electronic and thermal Energies -229.575866 Eh
Sum of electronic and thermal Enthalpies -229.574922 Eh
Sum of electronic and thermal Free Energies -229.609233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1777 0.8964 0.0002 1.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.2788 -30.9197 -32.3060 -1.5059 -0.0007 -0.0001

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