GENERAL INFO

Title: 000037705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25346
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: -1073.90484969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 -1.2352 2.4864 2.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0281 -118.0189 -134.8294 -0.1601 0.0649 -2.5486

JOB |

Energies

Energy Value Units
SCF Done: -1073.90496364 Eh
Zero-point correction 0.372048 Eh
Thermal correction to Energy 0.397641 Eh
Thermal correction to Enthalpy 0.398585 Eh
Thermal correction to Gibbs Free Energy 0.311595 Eh
Sum of electronic and zero-point Energies -1073.532916 Eh
Sum of electronic and thermal Energies -1073.507322 Eh
Sum of electronic and thermal Enthalpies -1073.506378 Eh
Sum of electronic and thermal Free Energies -1073.593369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1462 1.3981 2.3945 2.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0807 -117.6326 -134.8720 -0.2950 -0.0935 1.4966

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