GENERAL INFO

Title: 000157261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1225.51368056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7346 2.4940 -2.1830 3.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9063 -145.5180 -142.6974 9.6489 -1.5031 -6.6144

JOB |

Energies

Energy Value Units
SCF Done: -1225.51369997 Eh
Zero-point correction 0.411779 Eh
Thermal correction to Energy 0.436758 Eh
Thermal correction to Enthalpy 0.437702 Eh
Thermal correction to Gibbs Free Energy 0.356466 Eh
Sum of electronic and zero-point Energies -1225.101921 Eh
Sum of electronic and thermal Energies -1225.076942 Eh
Sum of electronic and thermal Enthalpies -1225.075998 Eh
Sum of electronic and thermal Free Energies -1225.157234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7496 -2.4737 -2.2008 3.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5582 -145.9537 -142.8553 9.1643 1.6734 6.6722

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