GENERAL INFO

Title: 000007968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5673
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: -342.918359536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8654 0.0002 0.0001 3.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2759 -30.5549 -41.7721 0.0009 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -342.918359537 Eh
Zero-point correction 0.078215 Eh
Thermal correction to Energy 0.083581 Eh
Thermal correction to Enthalpy 0.084525 Eh
Thermal correction to Gibbs Free Energy 0.049086 Eh
Sum of electronic and zero-point Energies -342.840145 Eh
Sum of electronic and thermal Energies -342.834778 Eh
Sum of electronic and thermal Enthalpies -342.833834 Eh
Sum of electronic and thermal Free Energies -342.869274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8654 0.0000 -0.0001 3.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3306 -30.5549 -41.7721 0.0000 0.0003 0.0001

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