GENERAL INFO

Title: 000111813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 9
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: -1260.29507016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6898 -9.2198 -1.7817 9.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3719 -154.0828 -139.0195 3.9089 5.4452 -7.8464

JOB |

Energies

Energy Value Units
SCF Done: -1260.29508548 Eh
Zero-point correction 0.357696 Eh
Thermal correction to Energy 0.385327 Eh
Thermal correction to Enthalpy 0.386272 Eh
Thermal correction to Gibbs Free Energy 0.295937 Eh
Sum of electronic and zero-point Energies -1259.937390 Eh
Sum of electronic and thermal Energies -1259.909758 Eh
Sum of electronic and thermal Enthalpies -1259.908814 Eh
Sum of electronic and thermal Free Energies -1259.999148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5149 7.5216 2.0104 9.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1166 -147.3982 -138.7473 -13.3189 -8.7928 -4.5449

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