GENERAL INFO

Title: 000251839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154715
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: -1186.36933285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 1.8717 0.0241 1.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9045 -135.4972 -126.8618 -0.0421 10.5057 -0.1016

JOB |

Energies

Energy Value Units
SCF Done: -1186.36930477 Eh
Zero-point correction 0.378048 Eh
Thermal correction to Energy 0.404078 Eh
Thermal correction to Enthalpy 0.405022 Eh
Thermal correction to Gibbs Free Energy 0.317202 Eh
Sum of electronic and zero-point Energies -1185.991257 Eh
Sum of electronic and thermal Energies -1185.965227 Eh
Sum of electronic and thermal Enthalpies -1185.964283 Eh
Sum of electronic and thermal Free Energies -1186.052103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -1.8723 0.0081 1.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7907 -134.8967 -128.9785 -0.1539 -8.7367 0.0295

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