GENERAL INFO

Title: 000223071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6FNO5
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: -838.096882193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2230 6.1756 0.6529 6.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9023 -88.2713 -88.8735 -6.3688 0.1255 -4.1409

JOB |

Energies

Energy Value Units
SCF Done: -838.096919206 Eh
Zero-point correction 0.136081 Eh
Thermal correction to Energy 0.149603 Eh
Thermal correction to Enthalpy 0.150547 Eh
Thermal correction to Gibbs Free Energy 0.093039 Eh
Sum of electronic and zero-point Energies -837.960838 Eh
Sum of electronic and thermal Energies -837.947316 Eh
Sum of electronic and thermal Enthalpies -837.946372 Eh
Sum of electronic and thermal Free Energies -838.003880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9323 -4.4748 -2.1445 6.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8392 -94.0824 -86.1926 -1.2297 -2.5404 0.5062

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