GENERAL INFO

Title: 000223094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3F4NO2
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: -872.100408402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9161 0.7942 0.0035 4.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0134 -80.8524 -77.6606 7.0331 -0.0015 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -872.100425230 Eh
Zero-point correction 0.094648 Eh
Thermal correction to Energy 0.105400 Eh
Thermal correction to Enthalpy 0.106345 Eh
Thermal correction to Gibbs Free Energy 0.057811 Eh
Sum of electronic and zero-point Energies -872.005777 Eh
Sum of electronic and thermal Energies -871.995025 Eh
Sum of electronic and thermal Enthalpies -871.994081 Eh
Sum of electronic and thermal Free Energies -872.042614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9280 0.7165 -0.0005 4.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2437 -80.9803 -77.6608 7.4793 -0.0002 -0.0027

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