GENERAL INFO

Title: 000073448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -1114.57678674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1506 -0.6057 -6.6583 6.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0838 -133.4409 -151.2863 -8.5298 -28.2155 -4.6892

JOB |

Energies

Energy Value Units
SCF Done: -1114.57674910 Eh
Zero-point correction 0.428162 Eh
Thermal correction to Energy 0.454770 Eh
Thermal correction to Enthalpy 0.455714 Eh
Thermal correction to Gibbs Free Energy 0.366286 Eh
Sum of electronic and zero-point Energies -1114.148587 Eh
Sum of electronic and thermal Energies -1114.121980 Eh
Sum of electronic and thermal Enthalpies -1114.121035 Eh
Sum of electronic and thermal Free Energies -1114.210463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1294 0.2307 -6.6823 6.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8772 -133.0647 -152.1966 -6.9842 29.7922 3.9969

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