GENERAL INFO

Title: 000294168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F6N3O2
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: -1221.53845291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6150 0.5244 1.7273 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6028 -100.6573 -106.7246 -6.4876 3.0119 -5.1984

JOB |

Energies

Energy Value Units
SCF Done: -1221.53844615 Eh
Zero-point correction 0.161564 Eh
Thermal correction to Energy 0.179493 Eh
Thermal correction to Enthalpy 0.180438 Eh
Thermal correction to Gibbs Free Energy 0.114122 Eh
Sum of electronic and zero-point Energies -1221.376882 Eh
Sum of electronic and thermal Energies -1221.358953 Eh
Sum of electronic and thermal Enthalpies -1221.358009 Eh
Sum of electronic and thermal Free Energies -1221.424324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6364 -0.6066 -1.6670 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2485 -101.1267 -106.6046 6.9093 -3.9788 -5.1538

Report data Creative Commons License
This HTML file Creative Commons License