GENERAL INFO

Title: 000091458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59122
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: -1260.18738166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6019 0.8293 1.6298 2.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7034 -130.2507 -144.2468 5.0740 -8.5133 0.0292

JOB |

Energies

Energy Value Units
SCF Done: -1260.18740768 Eh
Zero-point correction 0.363870 Eh
Thermal correction to Energy 0.388740 Eh
Thermal correction to Enthalpy 0.389684 Eh
Thermal correction to Gibbs Free Energy 0.307296 Eh
Sum of electronic and zero-point Energies -1259.823537 Eh
Sum of electronic and thermal Energies -1259.798668 Eh
Sum of electronic and thermal Enthalpies -1259.797723 Eh
Sum of electronic and thermal Free Energies -1259.880112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5187 1.5983 -1.0235 2.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1048 -134.1074 -139.9238 0.2094 -10.2135 5.9738

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