GENERAL INFO

Title: 000105355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 6
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: -920.548035718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0050 0.9663 0.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6391 -108.7969 -113.8365 2.4611 -0.0864 0.0237

JOB |

Energies

Energy Value Units
SCF Done: -920.548037371 Eh
Zero-point correction 0.330079 Eh
Thermal correction to Energy 0.352096 Eh
Thermal correction to Enthalpy 0.353040 Eh
Thermal correction to Gibbs Free Energy 0.273514 Eh
Sum of electronic and zero-point Energies -920.217959 Eh
Sum of electronic and thermal Energies -920.195942 Eh
Sum of electronic and thermal Enthalpies -920.194997 Eh
Sum of electronic and thermal Free Energies -920.274524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0025 0.9662 0.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5804 -108.8561 -113.8185 3.3208 -0.0012 -0.0102

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