GENERAL INFO

Title: 000128038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66286
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: -419.260224309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1664 -1.2204 -0.0007 2.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5776 -48.8813 -49.3937 2.8527 -0.0017 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -419.260221227 Eh
Zero-point correction 0.101449 Eh
Thermal correction to Energy 0.109870 Eh
Thermal correction to Enthalpy 0.110814 Eh
Thermal correction to Gibbs Free Energy 0.068126 Eh
Sum of electronic and zero-point Energies -419.158773 Eh
Sum of electronic and thermal Energies -419.150351 Eh
Sum of electronic and thermal Enthalpies -419.149407 Eh
Sum of electronic and thermal Free Energies -419.192096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1557 1.2391 0.0007 2.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5060 -48.9046 -49.3937 -2.9382 0.0014 0.0026

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