GENERAL INFO

Title: 000188627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 9
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: -1332.75236637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5686 -0.1743 -5.3040 6.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6073 -158.6265 -176.1918 2.4038 -3.2794 9.5548

JOB |

Energies

Energy Value Units
SCF Done: -1332.75228083 Eh
Zero-point correction 0.309540 Eh
Thermal correction to Energy 0.331951 Eh
Thermal correction to Enthalpy 0.332896 Eh
Thermal correction to Gibbs Free Energy 0.257865 Eh
Sum of electronic and zero-point Energies -1332.442741 Eh
Sum of electronic and thermal Energies -1332.420329 Eh
Sum of electronic and thermal Enthalpies -1332.419385 Eh
Sum of electronic and thermal Free Energies -1332.494416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3759 5.7252 1.5763 6.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6567 -158.9865 -166.5600 -11.7164 6.8608 -13.4307

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