GENERAL INFO

Title: 000092298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 N 1 O 2
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: -811.076107479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 -0.7054 0.1272 0.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9872 -75.3036 -75.1720 -2.6093 0.6771 -5.3107

JOB |

Energies

Energy Value Units
SCF Done: -811.076134764 Eh
Zero-point correction 0.107935 Eh
Thermal correction to Energy 0.119443 Eh
Thermal correction to Enthalpy 0.120387 Eh
Thermal correction to Gibbs Free Energy 0.067751 Eh
Sum of electronic and zero-point Energies -810.968200 Eh
Sum of electronic and thermal Energies -810.956692 Eh
Sum of electronic and thermal Enthalpies -810.955748 Eh
Sum of electronic and thermal Free Energies -811.008384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2446 0.6296 -0.3468 0.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9338 -70.0120 -80.4537 -2.4313 0.9280 1.1877

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