GENERAL INFO

Title: 000254741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O7
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: -1074.30010868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8243 -1.2689 -1.1098 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0781 -134.2590 -117.2024 3.9018 11.4900 -6.2047

JOB |

Energies

Energy Value Units
SCF Done: -1074.30003879 Eh
Zero-point correction 0.391064 Eh
Thermal correction to Energy 0.416443 Eh
Thermal correction to Enthalpy 0.417387 Eh
Thermal correction to Gibbs Free Energy 0.332137 Eh
Sum of electronic and zero-point Energies -1073.908974 Eh
Sum of electronic and thermal Energies -1073.883596 Eh
Sum of electronic and thermal Enthalpies -1073.882652 Eh
Sum of electronic and thermal Free Energies -1073.967902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8391 -0.0861 1.6501 4.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2404 -121.7601 -126.2549 -11.5081 8.0586 -5.8677

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