GENERAL INFO

Title: 000140976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73719
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: -342.859058013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3833 0.7306 1.6713 4.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2394 -39.0175 -37.5682 0.0034 -3.1042 -1.1914

JOB |

Energies

Energy Value Units
SCF Done: -342.859058585 Eh
Zero-point correction 0.076614 Eh
Thermal correction to Energy 0.081971 Eh
Thermal correction to Enthalpy 0.082916 Eh
Thermal correction to Gibbs Free Energy 0.047587 Eh
Sum of electronic and zero-point Energies -342.782445 Eh
Sum of electronic and thermal Energies -342.777087 Eh
Sum of electronic and thermal Enthalpies -342.776143 Eh
Sum of electronic and thermal Free Energies -342.811471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3501 -0.8673 1.6924 4.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2433 -38.9957 -37.6629 -0.1403 3.1792 1.2957

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