GENERAL INFO

Title: 000108014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1368.51947698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5048 2.0768 1.0277 5.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7950 -171.0548 -157.3628 20.4868 9.7872 -4.8202

JOB |

Energies

Energy Value Units
SCF Done: -1368.51949008 Eh
Zero-point correction 0.271324 Eh
Thermal correction to Energy 0.292277 Eh
Thermal correction to Enthalpy 0.293222 Eh
Thermal correction to Gibbs Free Energy 0.222371 Eh
Sum of electronic and zero-point Energies -1368.248166 Eh
Sum of electronic and thermal Energies -1368.227213 Eh
Sum of electronic and thermal Enthalpies -1368.226269 Eh
Sum of electronic and thermal Free Energies -1368.297119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4571 2.3427 -0.5532 5.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6139 -172.2749 -155.6756 -22.2198 4.6586 0.2894

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