GENERAL INFO

Title: 000105574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1189.87785167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7559 0.4386 -1.1637 5.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3450 -144.9864 -134.3452 -8.5229 13.2378 -4.1037

JOB |

Energies

Energy Value Units
SCF Done: -1189.87774396 Eh
Zero-point correction 0.448431 Eh
Thermal correction to Energy 0.476764 Eh
Thermal correction to Enthalpy 0.477708 Eh
Thermal correction to Gibbs Free Energy 0.386645 Eh
Sum of electronic and zero-point Energies -1189.429313 Eh
Sum of electronic and thermal Energies -1189.400980 Eh
Sum of electronic and thermal Enthalpies -1189.400036 Eh
Sum of electronic and thermal Free Energies -1189.491099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8511 0.2579 -0.6149 5.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7107 -145.4616 -137.0330 -9.2621 14.5882 -2.9784

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