GENERAL INFO

Title: 000261147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169383
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: -920.654646968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3682 1.2132 0.4092 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7817 -110.7683 -113.8074 -1.2313 -1.1613 4.7844

JOB |

Energies

Energy Value Units
SCF Done: -920.654573147 Eh
Zero-point correction 0.333728 Eh
Thermal correction to Energy 0.353677 Eh
Thermal correction to Enthalpy 0.354622 Eh
Thermal correction to Gibbs Free Energy 0.285311 Eh
Sum of electronic and zero-point Energies -920.320845 Eh
Sum of electronic and thermal Energies -920.300896 Eh
Sum of electronic and thermal Enthalpies -920.299952 Eh
Sum of electronic and thermal Free Energies -920.369262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4284 -1.0089 0.6727 1.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6717 -113.3373 -111.4838 0.0647 1.6429 -4.8197

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