GENERAL INFO

Title: 000278258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O6
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: -1036.04246657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7463 -0.9163 1.7232 3.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2403 -124.2061 -133.9193 -6.3768 -1.3547 -0.4931

JOB |

Energies

Energy Value Units
SCF Done: -1036.04245454 Eh
Zero-point correction 0.376766 Eh
Thermal correction to Energy 0.397907 Eh
Thermal correction to Enthalpy 0.398851 Eh
Thermal correction to Gibbs Free Energy 0.324577 Eh
Sum of electronic and zero-point Energies -1035.665688 Eh
Sum of electronic and thermal Energies -1035.644547 Eh
Sum of electronic and thermal Enthalpies -1035.643603 Eh
Sum of electronic and thermal Free Energies -1035.717878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8283 1.5366 0.9961 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7606 -125.7689 -132.3481 -5.3737 3.7692 -3.6589

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