GENERAL INFO

Title: 000154545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 6
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: -761.251838220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7908 3.1172 -2.2760 4.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8067 -89.8047 -83.1142 -3.6580 -5.0828 -2.9577

JOB |

Energies

Energy Value Units
SCF Done: -761.251800222 Eh
Zero-point correction 0.174059 Eh
Thermal correction to Energy 0.188862 Eh
Thermal correction to Enthalpy 0.189806 Eh
Thermal correction to Gibbs Free Energy 0.132557 Eh
Sum of electronic and zero-point Energies -761.077742 Eh
Sum of electronic and thermal Energies -761.062939 Eh
Sum of electronic and thermal Enthalpies -761.061994 Eh
Sum of electronic and thermal Free Energies -761.119243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7719 -2.2654 3.1358 4.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9807 -91.6983 -83.2148 2.5878 2.7706 -0.6552

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