GENERAL INFO

Title: 000088687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1074.06569237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2997 -1.7523 -1.8398 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6570 -131.3521 -138.6034 -2.2445 -7.3896 10.1672

JOB |

Energies

Energy Value Units
SCF Done: -1074.06550914 Eh
Zero-point correction 0.377799 Eh
Thermal correction to Energy 0.401011 Eh
Thermal correction to Enthalpy 0.401955 Eh
Thermal correction to Gibbs Free Energy 0.324564 Eh
Sum of electronic and zero-point Energies -1073.687710 Eh
Sum of electronic and thermal Energies -1073.664498 Eh
Sum of electronic and thermal Enthalpies -1073.663554 Eh
Sum of electronic and thermal Free Energies -1073.740945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2617 -2.1373 -1.4089 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2650 -134.5257 -135.0445 7.8392 0.4567 10.7475

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