GENERAL INFO

Title: 000298193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F6N2O6
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: -1734.22196265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 6.0869 9.8475 11.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8148 -171.5677 -152.9414 10.0761 12.4467 8.5807

JOB |

Energies

Energy Value Units
SCF Done: -1734.22207319 Eh
Zero-point correction 0.220501 Eh
Thermal correction to Energy 0.246402 Eh
Thermal correction to Enthalpy 0.247346 Eh
Thermal correction to Gibbs Free Energy 0.164143 Eh
Sum of electronic and zero-point Energies -1734.001573 Eh
Sum of electronic and thermal Energies -1733.975671 Eh
Sum of electronic and thermal Enthalpies -1733.974727 Eh
Sum of electronic and thermal Free Energies -1734.057930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7817 8.9082 -6.3589 11.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6968 -152.5838 -165.7950 3.6674 3.9663 -14.5381

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