GENERAL INFO

Title: 000185654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110966
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: -342.913278240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7226 -0.8594 -0.0096 5.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6906 -41.7668 -38.8180 -0.2579 0.0249 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -342.913294196 Eh
Zero-point correction 0.076662 Eh
Thermal correction to Energy 0.082498 Eh
Thermal correction to Enthalpy 0.083443 Eh
Thermal correction to Gibbs Free Energy 0.046840 Eh
Sum of electronic and zero-point Energies -342.836632 Eh
Sum of electronic and thermal Energies -342.830796 Eh
Sum of electronic and thermal Enthalpies -342.829852 Eh
Sum of electronic and thermal Free Energies -342.866454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7820 -0.2429 -0.0070 5.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6279 -41.8868 -38.8185 -0.3048 -0.0222 -0.0083

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