GENERAL INFO

Title: 000151009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -725.558785472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2420 -0.7776 -3.1359 4.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2914 -91.0972 -73.9671 9.9941 -0.7772 -5.1702

JOB |

Energies

Energy Value Units
SCF Done: -725.558769877 Eh
Zero-point correction 0.214115 Eh
Thermal correction to Energy 0.229793 Eh
Thermal correction to Enthalpy 0.230737 Eh
Thermal correction to Gibbs Free Energy 0.170316 Eh
Sum of electronic and zero-point Energies -725.344655 Eh
Sum of electronic and thermal Energies -725.328977 Eh
Sum of electronic and thermal Enthalpies -725.328032 Eh
Sum of electronic and thermal Free Energies -725.388454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2190 -0.4825 -3.2179 4.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5428 -86.8511 -79.1111 8.6879 -2.0901 9.4562

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