GENERAL INFO

Title: 000124504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90754
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: -342.902862083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6936 -2.2914 -0.0001 2.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4635 -45.2969 -41.7795 5.5246 0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -342.902867588 Eh
Zero-point correction 0.076612 Eh
Thermal correction to Energy 0.082301 Eh
Thermal correction to Enthalpy 0.083245 Eh
Thermal correction to Gibbs Free Energy 0.047225 Eh
Sum of electronic and zero-point Energies -342.826256 Eh
Sum of electronic and thermal Energies -342.820567 Eh
Sum of electronic and thermal Enthalpies -342.819623 Eh
Sum of electronic and thermal Free Energies -342.855642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6107 -2.3505 0.0001 2.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0159 -45.6782 -41.7795 -4.9666 0.0008 -0.0001

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