GENERAL INFO

Title: 000280993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F2NO2
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: -713.135301547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2137 1.6666 0.0446 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4355 -81.0954 -75.0166 -5.8182 1.0841 0.1797

JOB |

Energies

Energy Value Units
SCF Done: -713.135293220 Eh
Zero-point correction 0.139940 Eh
Thermal correction to Energy 0.152240 Eh
Thermal correction to Enthalpy 0.153184 Eh
Thermal correction to Gibbs Free Energy 0.100924 Eh
Sum of electronic and zero-point Energies -712.995353 Eh
Sum of electronic and thermal Energies -712.983054 Eh
Sum of electronic and thermal Enthalpies -712.982109 Eh
Sum of electronic and thermal Free Energies -713.034369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1801 1.7303 0.0098 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4590 -81.3246 -75.0495 -5.4269 0.0240 0.0063

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