GENERAL INFO

Title: 000006251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -687.533633726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5351 0.4251 -2.8975 4.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3369 -74.6776 -71.7263 2.8902 -0.1592 -2.9191

JOB |

Energies

Energy Value Units
SCF Done: -687.533636334 Eh
Zero-point correction 0.211015 Eh
Thermal correction to Energy 0.225313 Eh
Thermal correction to Enthalpy 0.226257 Eh
Thermal correction to Gibbs Free Energy 0.169759 Eh
Sum of electronic and zero-point Energies -687.322621 Eh
Sum of electronic and thermal Energies -687.308323 Eh
Sum of electronic and thermal Enthalpies -687.307379 Eh
Sum of electronic and thermal Free Energies -687.363877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4054 2.6251 1.6083 4.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4188 -75.1253 -71.2356 -0.5475 2.1767 2.5461

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