GENERAL INFO

Title: 000087067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -458.562113500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8459 -4.7587 -0.2720 5.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8659 -57.5209 -49.1963 -2.5276 0.6518 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -458.562112326 Eh
Zero-point correction 0.130914 Eh
Thermal correction to Energy 0.139880 Eh
Thermal correction to Enthalpy 0.140824 Eh
Thermal correction to Gibbs Free Energy 0.096796 Eh
Sum of electronic and zero-point Energies -458.431199 Eh
Sum of electronic and thermal Energies -458.422232 Eh
Sum of electronic and thermal Enthalpies -458.421288 Eh
Sum of electronic and thermal Free Energies -458.465317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1303 -4.5787 -0.2313 5.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9017 -58.2081 -49.1922 -2.5000 0.6541 0.0751

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