GENERAL INFO

Title: 000000021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 4
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: -534.888365209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4975 -1.3097 -4.3127 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6517 -59.2080 -58.8811 0.5664 0.0219 -4.0398

JOB |

Energies

Energy Value Units
SCF Done: -534.888395815 Eh
Zero-point correction 0.155455 Eh
Thermal correction to Energy 0.167020 Eh
Thermal correction to Enthalpy 0.167965 Eh
Thermal correction to Gibbs Free Energy 0.118270 Eh
Sum of electronic and zero-point Energies -534.732941 Eh
Sum of electronic and thermal Energies -534.721375 Eh
Sum of electronic and thermal Enthalpies -534.720431 Eh
Sum of electronic and thermal Free Energies -534.770126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 0.1095 -4.5332 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8183 -56.6338 -61.7127 0.3730 0.6546 -3.3148

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