GENERAL INFO

Title: 000244589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6F6N2O5
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: -1619.83476318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5256 0.8457 -3.5889 3.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1691 -168.2793 -151.2379 13.4551 1.3975 -5.8415

JOB |

Energies

Energy Value Units
SCF Done: -1619.83477434 Eh
Zero-point correction 0.189393 Eh
Thermal correction to Energy 0.212953 Eh
Thermal correction to Enthalpy 0.213897 Eh
Thermal correction to Gibbs Free Energy 0.131729 Eh
Sum of electronic and zero-point Energies -1619.645381 Eh
Sum of electronic and thermal Energies -1619.621821 Eh
Sum of electronic and thermal Enthalpies -1619.620877 Eh
Sum of electronic and thermal Free Energies -1619.703045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4927 0.7938 -3.6146 3.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3009 -167.1650 -151.5550 12.3021 0.5878 -5.8138

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