GENERAL INFO

Title: 000107848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1412.66868815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8417 -1.4147 -1.9977 3.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1376 -159.7888 -173.9887 -20.0941 1.5695 1.1385

JOB |

Energies

Energy Value Units
SCF Done: -1412.66870270 Eh
Zero-point correction 0.402311 Eh
Thermal correction to Energy 0.430307 Eh
Thermal correction to Enthalpy 0.431251 Eh
Thermal correction to Gibbs Free Energy 0.341648 Eh
Sum of electronic and zero-point Energies -1412.266391 Eh
Sum of electronic and thermal Energies -1412.238396 Eh
Sum of electronic and thermal Enthalpies -1412.237451 Eh
Sum of electronic and thermal Free Energies -1412.327055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9060 1.5168 1.8221 3.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3674 -160.1348 -173.7415 19.9742 -3.2988 -0.2171

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