GENERAL INFO

Title: 000172630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 7
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: -1148.05039363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8726 -2.0662 -1.4796 3.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8055 -134.4891 -147.0708 -8.0203 -11.4281 -2.3236

JOB |

Energies

Energy Value Units
SCF Done: -1148.05038771 Eh
Zero-point correction 0.357556 Eh
Thermal correction to Energy 0.382935 Eh
Thermal correction to Enthalpy 0.383879 Eh
Thermal correction to Gibbs Free Energy 0.295237 Eh
Sum of electronic and zero-point Energies -1147.692832 Eh
Sum of electronic and thermal Energies -1147.667453 Eh
Sum of electronic and thermal Enthalpies -1147.666509 Eh
Sum of electronic and thermal Free Energies -1147.755150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8933 2.0198 -1.5031 3.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9577 -134.7818 -146.6759 -7.8323 11.6884 2.4863

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