GENERAL INFO

Title: 000197415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1259.22930497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3650 -2.9541 1.3552 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3915 -145.2390 -130.6978 17.7588 3.3741 2.2153

JOB |

Energies

Energy Value Units
SCF Done: -1259.22921699 Eh
Zero-point correction 0.359131 Eh
Thermal correction to Energy 0.382670 Eh
Thermal correction to Enthalpy 0.383615 Eh
Thermal correction to Gibbs Free Energy 0.305208 Eh
Sum of electronic and zero-point Energies -1258.870086 Eh
Sum of electronic and thermal Energies -1258.846547 Eh
Sum of electronic and thermal Enthalpies -1258.845602 Eh
Sum of electronic and thermal Free Energies -1258.924009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3052 -3.1788 0.9874 5.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7590 -144.4315 -130.2568 17.4965 4.8158 1.4894

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