GENERAL INFO

Title: 000020051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15112
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: -419.309141403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1144 4.9783 -0.7695 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4602 -49.4053 -43.0965 -2.6434 -0.4886 0.1907

JOB |

Energies

Energy Value Units
SCF Done: -419.309154888 Eh
Zero-point correction 0.103774 Eh
Thermal correction to Energy 0.111248 Eh
Thermal correction to Enthalpy 0.112192 Eh
Thermal correction to Gibbs Free Energy 0.071429 Eh
Sum of electronic and zero-point Energies -419.205381 Eh
Sum of electronic and thermal Energies -419.197907 Eh
Sum of electronic and thermal Enthalpies -419.196963 Eh
Sum of electronic and thermal Free Energies -419.237726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4629 -4.7974 0.8754 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2556 -50.2255 -43.1036 2.8842 0.5417 0.2889

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