GENERAL INFO

Title: 000182423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1413.88037605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1416 1.2787 -5.1166 5.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4752 -170.7664 -159.5214 16.3716 0.0514 -14.1158

JOB |

Energies

Energy Value Units
SCF Done: -1413.88030815 Eh
Zero-point correction 0.424462 Eh
Thermal correction to Energy 0.453055 Eh
Thermal correction to Enthalpy 0.454000 Eh
Thermal correction to Gibbs Free Energy 0.364216 Eh
Sum of electronic and zero-point Energies -1413.455846 Eh
Sum of electronic and thermal Energies -1413.427253 Eh
Sum of electronic and thermal Enthalpies -1413.426309 Eh
Sum of electronic and thermal Free Energies -1413.516092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 4.0433 -3.3888 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4405 -172.2196 -158.0819 8.1404 14.8185 -12.7421

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