GENERAL INFO

Title: 000110671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1038.37203994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.8587 0.0015 0.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5507 -151.9255 -120.4165 0.0245 -12.2713 -0.0523

JOB |

Energies

Energy Value Units
SCF Done: -1038.37197790 Eh
Zero-point correction 0.419911 Eh
Thermal correction to Energy 0.444305 Eh
Thermal correction to Enthalpy 0.445249 Eh
Thermal correction to Gibbs Free Energy 0.359184 Eh
Sum of electronic and zero-point Energies -1037.952067 Eh
Sum of electronic and thermal Energies -1037.927673 Eh
Sum of electronic and thermal Enthalpies -1037.926729 Eh
Sum of electronic and thermal Free Energies -1038.012794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.8589 0.0036 0.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5814 -151.9006 -119.3867 -0.0090 -11.1176 0.0353

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