GENERAL INFO

Title: 000102327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 7
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: -759.122794915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5376 1.8191 2.2618 6.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6329 -78.4248 -70.5180 10.8009 4.1727 -3.9508

JOB |

Energies

Energy Value Units
SCF Done: -759.122801138 Eh
Zero-point correction 0.148651 Eh
Thermal correction to Energy 0.161084 Eh
Thermal correction to Enthalpy 0.162028 Eh
Thermal correction to Gibbs Free Energy 0.108918 Eh
Sum of electronic and zero-point Energies -758.974150 Eh
Sum of electronic and thermal Energies -758.961718 Eh
Sum of electronic and thermal Enthalpies -758.960773 Eh
Sum of electronic and thermal Free Energies -759.013883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5920 -1.7908 2.1473 6.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6848 -78.6141 -69.9753 11.2688 -3.3435 3.6635

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