GENERAL INFO

Title: 000000122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -760.089161866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6720 -1.1108 -1.9913 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2596 -84.6507 -86.7636 7.6941 2.7342 0.8797

JOB |

Energies

Energy Value Units
SCF Done: -760.089169463 Eh
Zero-point correction 0.152117 Eh
Thermal correction to Energy 0.166685 Eh
Thermal correction to Enthalpy 0.167629 Eh
Thermal correction to Gibbs Free Energy 0.105888 Eh
Sum of electronic and zero-point Energies -759.937052 Eh
Sum of electronic and thermal Energies -759.922484 Eh
Sum of electronic and thermal Enthalpies -759.921540 Eh
Sum of electronic and thermal Free Energies -759.983282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7031 -2.2483 0.3191 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2269 -86.4367 -85.8557 5.7942 -5.9563 -0.8520

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