GENERAL INFO

Title: 000136339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 6 N 2 O 2
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: -1050.89422502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.7521 -0.0012 3.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4352 -98.1903 -80.4802 -0.0048 17.1928 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1050.89418538 Eh
Zero-point correction 0.104704 Eh
Thermal correction to Energy 0.120090 Eh
Thermal correction to Enthalpy 0.121034 Eh
Thermal correction to Gibbs Free Energy 0.059851 Eh
Sum of electronic and zero-point Energies -1050.789481 Eh
Sum of electronic and thermal Energies -1050.774095 Eh
Sum of electronic and thermal Enthalpies -1050.773151 Eh
Sum of electronic and thermal Free Energies -1050.834335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.7521 -0.0003 3.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7371 -98.5954 -84.1794 0.0016 -14.4152 -0.0006

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