GENERAL INFO

Title: 000115301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 3
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: -419.282521315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9210 0.9398 -1.3319 5.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4465 -38.4114 -46.3261 1.7784 2.1797 1.6495

JOB |

Energies

Energy Value Units
SCF Done: -419.282528736 Eh
Zero-point correction 0.102990 Eh
Thermal correction to Energy 0.110701 Eh
Thermal correction to Enthalpy 0.111645 Eh
Thermal correction to Gibbs Free Energy 0.070978 Eh
Sum of electronic and zero-point Energies -419.179539 Eh
Sum of electronic and thermal Energies -419.171828 Eh
Sum of electronic and thermal Enthalpies -419.170883 Eh
Sum of electronic and thermal Free Energies -419.211550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9863 -0.6137 1.2785 5.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5175 -38.1046 -46.5668 -0.8013 -1.9564 1.4245

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