GENERAL INFO

Title: 000249687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6FNO3
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: -878.119499986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1795 4.9480 -0.0050 6.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9820 -98.6925 -101.7485 -2.1543 -0.0026 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -878.119499873 Eh
Zero-point correction 0.159219 Eh
Thermal correction to Energy 0.172566 Eh
Thermal correction to Enthalpy 0.173510 Eh
Thermal correction to Gibbs Free Energy 0.118530 Eh
Sum of electronic and zero-point Energies -877.960280 Eh
Sum of electronic and thermal Energies -877.946934 Eh
Sum of electronic and thermal Enthalpies -877.945990 Eh
Sum of electronic and thermal Free Energies -878.000970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1737 -4.9529 0.0050 6.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8108 -98.5836 -101.7485 2.2637 0.0022 0.0111

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