GENERAL INFO

Title: 000223099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5F2NO3
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: -748.896916948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3047 0.8422 -0.2596 4.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7382 -68.6743 -71.4653 12.3261 -2.5136 -0.9617

JOB |

Energies

Energy Value Units
SCF Done: -748.896907916 Eh
Zero-point correction 0.114545 Eh
Thermal correction to Energy 0.126174 Eh
Thermal correction to Enthalpy 0.127118 Eh
Thermal correction to Gibbs Free Energy 0.075812 Eh
Sum of electronic and zero-point Energies -748.782363 Eh
Sum of electronic and thermal Energies -748.770734 Eh
Sum of electronic and thermal Enthalpies -748.769790 Eh
Sum of electronic and thermal Free Energies -748.821096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2946 0.9306 0.0021 4.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9757 -68.0029 -71.7374 -12.4515 -0.0019 0.0039

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