GENERAL INFO

Title: 000107531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -764.803954152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8571 0.5998 1.8891 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6813 -80.0794 -84.1187 3.7768 -6.6445 -1.3444

JOB |

Energies

Energy Value Units
SCF Done: -764.803903976 Eh
Zero-point correction 0.243631 Eh
Thermal correction to Energy 0.260149 Eh
Thermal correction to Enthalpy 0.261093 Eh
Thermal correction to Gibbs Free Energy 0.199869 Eh
Sum of electronic and zero-point Energies -764.560273 Eh
Sum of electronic and thermal Energies -764.543755 Eh
Sum of electronic and thermal Enthalpies -764.542811 Eh
Sum of electronic and thermal Free Energies -764.604035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5139 1.2462 -1.8795 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6375 -81.0667 -83.3059 -0.4333 -7.4449 -0.3410

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