GENERAL INFO

Title: 000228434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O3
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: -458.551238787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4902 -0.3440 0.0000 2.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0083 -55.5395 -48.6316 -11.1858 -0.0159 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -458.551254060 Eh
Zero-point correction 0.129905 Eh
Thermal correction to Energy 0.139086 Eh
Thermal correction to Enthalpy 0.140030 Eh
Thermal correction to Gibbs Free Energy 0.095623 Eh
Sum of electronic and zero-point Energies -458.421349 Eh
Sum of electronic and thermal Energies -458.412168 Eh
Sum of electronic and thermal Enthalpies -458.411224 Eh
Sum of electronic and thermal Free Energies -458.455632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4594 0.5194 0.0022 2.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6647 -57.1289 -48.6320 -11.6868 -0.0011 0.0006

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