GENERAL INFO

Title: 000180538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 8
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: -1186.27753294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6542 2.9120 0.9198 3.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8836 -147.3739 -135.2091 4.4038 6.8403 -2.4981

JOB |

Energies

Energy Value Units
SCF Done: -1186.27740377 Eh
Zero-point correction 0.383251 Eh
Thermal correction to Energy 0.406139 Eh
Thermal correction to Enthalpy 0.407084 Eh
Thermal correction to Gibbs Free Energy 0.330877 Eh
Sum of electronic and zero-point Energies -1185.894152 Eh
Sum of electronic and thermal Energies -1185.871264 Eh
Sum of electronic and thermal Enthalpies -1185.870320 Eh
Sum of electronic and thermal Free Energies -1185.946526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7625 -2.6649 1.3630 3.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3510 -145.5734 -135.8777 2.8607 -7.1708 4.3605

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