GENERAL INFO

Title: 000265439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7FN2O2
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: -706.146720804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3352 1.8118 -1.2115 2.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2045 -82.8391 -76.8905 4.6216 2.7467 -6.3133

JOB |

Energies

Energy Value Units
SCF Done: -706.146707988 Eh
Zero-point correction 0.149823 Eh
Thermal correction to Energy 0.161185 Eh
Thermal correction to Enthalpy 0.162129 Eh
Thermal correction to Gibbs Free Energy 0.110824 Eh
Sum of electronic and zero-point Energies -705.996885 Eh
Sum of electronic and thermal Energies -705.985523 Eh
Sum of electronic and thermal Enthalpies -705.984579 Eh
Sum of electronic and thermal Free Energies -706.035884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3617 -0.1199 2.1720 2.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1988 -85.0317 -74.6090 -4.8690 2.3585 4.5766

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