GENERAL INFO

Title: 000093414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1035.97741658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6234 -2.5238 0.2313 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9412 -101.0336 -131.8958 -0.8453 -16.4121 -3.9358

JOB |

Energies

Energy Value Units
SCF Done: -1035.97740308 Eh
Zero-point correction 0.367982 Eh
Thermal correction to Energy 0.393268 Eh
Thermal correction to Enthalpy 0.394212 Eh
Thermal correction to Gibbs Free Energy 0.307849 Eh
Sum of electronic and zero-point Energies -1035.609421 Eh
Sum of electronic and thermal Energies -1035.584135 Eh
Sum of electronic and thermal Enthalpies -1035.583191 Eh
Sum of electronic and thermal Free Energies -1035.669554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5251 -2.5437 -0.2554 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0981 -101.6746 -130.6549 0.1736 -16.7567 3.7101

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