GENERAL INFO

Title: 000000607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 8
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: -835.473749418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1235 -1.8254 -1.4167 3.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6347 -80.5371 -79.3878 -13.7046 3.5088 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -835.473771315 Eh
Zero-point correction 0.173842 Eh
Thermal correction to Energy 0.188925 Eh
Thermal correction to Enthalpy 0.189869 Eh
Thermal correction to Gibbs Free Energy 0.130074 Eh
Sum of electronic and zero-point Energies -835.299929 Eh
Sum of electronic and thermal Energies -835.284847 Eh
Sum of electronic and thermal Enthalpies -835.283902 Eh
Sum of electronic and thermal Free Energies -835.343698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1961 -0.7831 -2.0655 3.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4871 -79.3800 -79.7690 -13.4226 -3.7908 -0.1099

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