GENERAL INFO

Title: 000108910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85677
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: -1038.45416288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8212 -5.5533 -1.5053 5.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8069 -132.7094 -132.9798 -3.2431 7.4727 -0.5597

JOB |

Energies

Energy Value Units
SCF Done: -1038.45410599 Eh
Zero-point correction 0.415071 Eh
Thermal correction to Energy 0.440400 Eh
Thermal correction to Enthalpy 0.441344 Eh
Thermal correction to Gibbs Free Energy 0.361817 Eh
Sum of electronic and zero-point Energies -1038.039035 Eh
Sum of electronic and thermal Energies -1038.013706 Eh
Sum of electronic and thermal Enthalpies -1038.012762 Eh
Sum of electronic and thermal Free Energies -1038.092289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8617 5.6147 -1.2284 5.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7263 -132.4552 -133.9792 -2.7679 -6.4298 0.3285

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