GENERAL INFO

Title: 000156621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95470
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: -419.276425557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4579 -6.0210 0.3868 6.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6810 -47.8900 -46.3930 1.4604 4.7313 0.3819

JOB |

Energies

Energy Value Units
SCF Done: -419.276442341 Eh
Zero-point correction 0.103966 Eh
Thermal correction to Energy 0.111264 Eh
Thermal correction to Enthalpy 0.112208 Eh
Thermal correction to Gibbs Free Energy 0.071772 Eh
Sum of electronic and zero-point Energies -419.172476 Eh
Sum of electronic and thermal Energies -419.165178 Eh
Sum of electronic and thermal Enthalpies -419.164234 Eh
Sum of electronic and thermal Free Energies -419.204671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0167 5.7674 0.2842 6.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3770 -48.4483 -45.8274 1.1643 -4.6141 -0.6610

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