GENERAL INFO

Title: 000095144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 10
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: -1335.45280064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2181 -0.8516 0.7891 1.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5398 -137.9597 -146.5567 0.8769 -0.0420 -15.6298

JOB |

Energies

Energy Value Units
SCF Done: -1335.45279275 Eh
Zero-point correction 0.363536 Eh
Thermal correction to Energy 0.392315 Eh
Thermal correction to Enthalpy 0.393260 Eh
Thermal correction to Gibbs Free Energy 0.299927 Eh
Sum of electronic and zero-point Energies -1335.089256 Eh
Sum of electronic and thermal Energies -1335.060477 Eh
Sum of electronic and thermal Enthalpies -1335.059533 Eh
Sum of electronic and thermal Free Energies -1335.152866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4137 -0.5920 -0.6961 1.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8326 -133.7778 -150.5115 0.3967 4.0267 13.3258

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