GENERAL INFO

Title: 000282133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5F2NO2
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: -673.897047172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6202 -1.3785 0.0000 2.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3637 -73.7243 -69.0529 7.0295 -0.0028 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -673.897046190 Eh
Zero-point correction 0.112616 Eh
Thermal correction to Energy 0.123153 Eh
Thermal correction to Enthalpy 0.124097 Eh
Thermal correction to Gibbs Free Energy 0.076461 Eh
Sum of electronic and zero-point Energies -673.784430 Eh
Sum of electronic and thermal Energies -673.773893 Eh
Sum of electronic and thermal Enthalpies -673.772949 Eh
Sum of electronic and thermal Free Energies -673.820585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 1.4214 0.0000 2.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3278 -74.0061 -69.0529 6.7785 0.0030 -0.0011

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