GENERAL INFO

Title: 000281630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O6
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: -920.703973360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -3.6885 0.1217 3.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1283 -110.0027 -112.9313 -0.0967 -3.6949 0.0390

JOB |

Energies

Energy Value Units
SCF Done: -920.703968359 Eh
Zero-point correction 0.328935 Eh
Thermal correction to Energy 0.351267 Eh
Thermal correction to Enthalpy 0.352211 Eh
Thermal correction to Gibbs Free Energy 0.277168 Eh
Sum of electronic and zero-point Energies -920.375034 Eh
Sum of electronic and thermal Energies -920.352702 Eh
Sum of electronic and thermal Enthalpies -920.351758 Eh
Sum of electronic and thermal Free Energies -920.426800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 3.6906 -0.0084 3.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2269 -110.3471 -112.8260 0.0257 4.0514 -0.0365

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