GENERAL INFO

Title: 000254205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4F2N2O2
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: -651.892523213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4761 -2.6238 0.6108 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3809 -57.5336 -64.3769 -2.4993 -0.4958 -1.2543

JOB |

Energies

Energy Value Units
SCF Done: -651.892510414 Eh
Zero-point correction 0.096801 Eh
Thermal correction to Energy 0.105293 Eh
Thermal correction to Enthalpy 0.106237 Eh
Thermal correction to Gibbs Free Energy 0.062646 Eh
Sum of electronic and zero-point Energies -651.795710 Eh
Sum of electronic and thermal Energies -651.787217 Eh
Sum of electronic and thermal Enthalpies -651.786273 Eh
Sum of electronic and thermal Free Energies -651.829864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2920 -2.7870 0.0005 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4631 -57.4026 -64.5296 1.0344 0.0004 -0.0008

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