GENERAL INFO

Title: 000007362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -342.913239181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1602 0.1718 0.0038 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0365 -36.6510 -41.7089 3.3993 0.0189 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -342.913238565 Eh
Zero-point correction 0.077214 Eh
Thermal correction to Energy 0.082917 Eh
Thermal correction to Enthalpy 0.083861 Eh
Thermal correction to Gibbs Free Energy 0.047586 Eh
Sum of electronic and zero-point Energies -342.836024 Eh
Sum of electronic and thermal Energies -342.830321 Eh
Sum of electronic and thermal Enthalpies -342.829377 Eh
Sum of electronic and thermal Free Energies -342.865653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1597 -0.1832 -0.0031 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7894 -36.6754 -41.7089 -3.4759 -0.0176 -0.0081

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