GENERAL INFO

Title: 000113549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -766.004513983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3116 5.4556 -1.6500 5.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9374 -82.8447 -88.1236 -4.7195 3.1918 0.4727

JOB |

Energies

Energy Value Units
SCF Done: -766.004494468 Eh
Zero-point correction 0.268175 Eh
Thermal correction to Energy 0.284218 Eh
Thermal correction to Enthalpy 0.285162 Eh
Thermal correction to Gibbs Free Energy 0.223900 Eh
Sum of electronic and zero-point Energies -765.736320 Eh
Sum of electronic and thermal Energies -765.720277 Eh
Sum of electronic and thermal Enthalpies -765.719332 Eh
Sum of electronic and thermal Free Energies -765.780594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2429 5.2966 1.7255 5.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1453 -79.0670 -88.1737 6.3711 2.9592 0.5739

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