GENERAL INFO

Title: 000220073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O8
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: -1186.36621867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3843 -2.8764 -0.3735 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3550 -128.1025 -133.2627 -5.5255 -3.9547 -0.8896

JOB |

Energies

Energy Value Units
SCF Done: -1186.36617306 Eh
Zero-point correction 0.378789 Eh
Thermal correction to Energy 0.405655 Eh
Thermal correction to Enthalpy 0.406600 Eh
Thermal correction to Gibbs Free Energy 0.315372 Eh
Sum of electronic and zero-point Energies -1185.987384 Eh
Sum of electronic and thermal Energies -1185.960518 Eh
Sum of electronic and thermal Enthalpies -1185.959573 Eh
Sum of electronic and thermal Free Energies -1186.050801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 2.6128 1.2145 2.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4875 -128.9243 -134.0795 0.5685 -2.6260 -0.0722

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