GENERAL INFO

Title: 000079734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 5
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: -769.332596294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3726 -3.1579 -0.7692 3.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5869 -85.4152 -91.4759 9.7031 8.1033 -5.1851

JOB |

Energies

Energy Value Units
SCF Done: -769.332593045 Eh
Zero-point correction 0.316650 Eh
Thermal correction to Energy 0.336097 Eh
Thermal correction to Enthalpy 0.337041 Eh
Thermal correction to Gibbs Free Energy 0.263796 Eh
Sum of electronic and zero-point Energies -769.015943 Eh
Sum of electronic and thermal Energies -768.996496 Eh
Sum of electronic and thermal Enthalpies -768.995552 Eh
Sum of electronic and thermal Free Energies -769.068797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4895 -3.0870 -0.8369 3.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0104 -84.0952 -91.9845 9.4639 8.2216 -4.9585

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