GENERAL INFO

Title: 000121642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92409
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: -1074.08012756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5274 3.1808 -0.0704 3.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0184 -131.1293 -131.1093 -3.2639 -5.0294 5.7574

JOB |

Energies

Energy Value Units
SCF Done: -1074.08012806 Eh
Zero-point correction 0.373897 Eh
Thermal correction to Energy 0.399685 Eh
Thermal correction to Enthalpy 0.400629 Eh
Thermal correction to Gibbs Free Energy 0.316185 Eh
Sum of electronic and zero-point Energies -1073.706231 Eh
Sum of electronic and thermal Energies -1073.680444 Eh
Sum of electronic and thermal Enthalpies -1073.679499 Eh
Sum of electronic and thermal Free Energies -1073.763943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8013 -1.5583 -0.3587 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4515 -117.3683 -130.7741 2.3103 -3.6675 4.8320

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