GENERAL INFO

Title: 000118397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 8
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: -1229.00537558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3203 0.6788 -0.9770 1.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2913 -137.1757 -128.2558 0.7617 -4.8540 5.0123

JOB |

Energies

Energy Value Units
SCF Done: -1229.00529711 Eh
Zero-point correction 0.475389 Eh
Thermal correction to Energy 0.503266 Eh
Thermal correction to Enthalpy 0.504210 Eh
Thermal correction to Gibbs Free Energy 0.410397 Eh
Sum of electronic and zero-point Energies -1228.529908 Eh
Sum of electronic and thermal Energies -1228.502031 Eh
Sum of electronic and thermal Enthalpies -1228.501087 Eh
Sum of electronic and thermal Free Energies -1228.594900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0866 -0.7065 1.0055 1.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6130 -134.8075 -128.2861 -5.8071 6.4660 3.4873

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