GENERAL INFO

Title: 000140373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 2 N 1 O 1
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: -598.739031230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1428 -0.1061 -0.0067 1.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0913 -57.4201 -63.7749 -16.2522 -0.0149 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -598.739023859 Eh
Zero-point correction 0.109089 Eh
Thermal correction to Energy 0.118286 Eh
Thermal correction to Enthalpy 0.119230 Eh
Thermal correction to Gibbs Free Energy 0.074413 Eh
Sum of electronic and zero-point Energies -598.629934 Eh
Sum of electronic and thermal Energies -598.620738 Eh
Sum of electronic and thermal Enthalpies -598.619794 Eh
Sum of electronic and thermal Free Energies -598.664611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 -0.0957 0.0069 1.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4165 -57.1398 -63.7749 16.2941 -0.0163 0.0039

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