GENERAL INFO

Title: 000128003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 10
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: -1221.18418140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8786 3.0084 -3.4265 5.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3298 -117.3809 -144.1815 -4.4388 -2.0868 5.5654

JOB |

Energies

Energy Value Units
SCF Done: -1221.18430238 Eh
Zero-point correction 0.350684 Eh
Thermal correction to Energy 0.375230 Eh
Thermal correction to Enthalpy 0.376174 Eh
Thermal correction to Gibbs Free Energy 0.296834 Eh
Sum of electronic and zero-point Energies -1220.833619 Eh
Sum of electronic and thermal Energies -1220.809073 Eh
Sum of electronic and thermal Enthalpies -1220.808128 Eh
Sum of electronic and thermal Free Energies -1220.887468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9773 3.1153 -3.2404 5.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1388 -118.2371 -142.6055 -4.5521 -3.3007 8.4832

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