GENERAL INFO

Title: 000288560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4FNO3
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: -686.746679293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0986 5.3829 0.0089 6.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3240 -69.6093 -72.7510 -0.0914 -0.0360 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -686.746683526 Eh
Zero-point correction 0.108732 Eh
Thermal correction to Energy 0.118542 Eh
Thermal correction to Enthalpy 0.119486 Eh
Thermal correction to Gibbs Free Energy 0.073107 Eh
Sum of electronic and zero-point Energies -686.637951 Eh
Sum of electronic and thermal Energies -686.628142 Eh
Sum of electronic and thermal Enthalpies -686.627197 Eh
Sum of electronic and thermal Free Energies -686.673577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9991 -5.4571 0.0089 6.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3849 -69.6053 -72.7513 -0.6070 0.0360 -0.0068

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