GENERAL INFO

Title: 000162868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 11
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: -1487.82263881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3044 0.8521 -2.2767 2.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9287 -147.7551 -171.8821 3.8816 6.1689 6.2318

JOB |

Energies

Energy Value Units
SCF Done: -1487.82269613 Eh
Zero-point correction 0.404111 Eh
Thermal correction to Energy 0.434132 Eh
Thermal correction to Enthalpy 0.435076 Eh
Thermal correction to Gibbs Free Energy 0.340166 Eh
Sum of electronic and zero-point Energies -1487.418585 Eh
Sum of electronic and thermal Energies -1487.388564 Eh
Sum of electronic and thermal Enthalpies -1487.387620 Eh
Sum of electronic and thermal Free Energies -1487.482530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2774 0.9645 2.2464 2.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7336 -148.4024 -171.9541 -4.3149 6.6064 -5.6685

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