GENERAL INFO

Title: 000066948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38999
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: -342.922474835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8551 -3.3442 -0.0011 5.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5580 -37.5369 -41.7763 3.8354 0.0017 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -342.922474388 Eh
Zero-point correction 0.076666 Eh
Thermal correction to Energy 0.082335 Eh
Thermal correction to Enthalpy 0.083280 Eh
Thermal correction to Gibbs Free Energy 0.047324 Eh
Sum of electronic and zero-point Energies -342.845808 Eh
Sum of electronic and thermal Energies -342.840139 Eh
Sum of electronic and thermal Enthalpies -342.839195 Eh
Sum of electronic and thermal Free Energies -342.875150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8414 3.3600 -0.0011 5.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6390 -37.5055 -41.7763 3.8608 -0.0018 0.0020

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