GENERAL INFO

Title: 000174625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1113.29752749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5768 -0.4903 -1.9993 3.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5392 -135.5187 -139.2771 -14.0411 -1.0745 4.2971

JOB |

Energies

Energy Value Units
SCF Done: -1113.29744447 Eh
Zero-point correction 0.403918 Eh
Thermal correction to Energy 0.429995 Eh
Thermal correction to Enthalpy 0.430939 Eh
Thermal correction to Gibbs Free Energy 0.343594 Eh
Sum of electronic and zero-point Energies -1112.893526 Eh
Sum of electronic and thermal Energies -1112.867450 Eh
Sum of electronic and thermal Enthalpies -1112.866505 Eh
Sum of electronic and thermal Free Energies -1112.953850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5643 0.7309 -1.9410 3.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7340 -134.2141 -140.3169 -13.9692 -0.8355 -3.5987

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