GENERAL INFO

Title: 000130382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 7
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: -1033.88069367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8232 2.0715 1.1474 3.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0081 -118.5302 -129.9639 3.4625 -3.8273 -5.9958

JOB |

Energies

Energy Value Units
SCF Done: -1033.88060078 Eh
Zero-point correction 0.344493 Eh
Thermal correction to Energy 0.365963 Eh
Thermal correction to Enthalpy 0.366907 Eh
Thermal correction to Gibbs Free Energy 0.291737 Eh
Sum of electronic and zero-point Energies -1033.536108 Eh
Sum of electronic and thermal Energies -1033.514638 Eh
Sum of electronic and thermal Enthalpies -1033.513694 Eh
Sum of electronic and thermal Free Energies -1033.588864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7298 -1.9844 -1.4790 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4384 -131.5973 -116.4090 -3.7839 4.8657 0.0062

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