GENERAL INFO

Title: 000156635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1299.50088540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9186 2.4461 -2.5938 3.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4513 -157.3595 -150.8973 8.9761 -6.5664 5.1678

JOB |

Energies

Energy Value Units
SCF Done: -1299.50086323 Eh
Zero-point correction 0.393602 Eh
Thermal correction to Energy 0.419055 Eh
Thermal correction to Enthalpy 0.419999 Eh
Thermal correction to Gibbs Free Energy 0.337210 Eh
Sum of electronic and zero-point Energies -1299.107261 Eh
Sum of electronic and thermal Energies -1299.081809 Eh
Sum of electronic and thermal Enthalpies -1299.080864 Eh
Sum of electronic and thermal Free Energies -1299.163654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6390 3.3621 -1.3582 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9449 -161.2297 -148.9582 8.2919 -1.5420 2.2003

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