GENERAL INFO

Title: 000077520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 1 N 1 O 3
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: -1262.61691891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8349 -2.6297 0.1890 3.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0639 -109.2481 -104.6713 6.8555 0.4112 0.5059

JOB |

Energies

Energy Value Units
SCF Done: -1262.61695067 Eh
Zero-point correction 0.157673 Eh
Thermal correction to Energy 0.171459 Eh
Thermal correction to Enthalpy 0.172404 Eh
Thermal correction to Gibbs Free Energy 0.116292 Eh
Sum of electronic and zero-point Energies -1262.459278 Eh
Sum of electronic and thermal Energies -1262.445491 Eh
Sum of electronic and thermal Enthalpies -1262.444547 Eh
Sum of electronic and thermal Free Energies -1262.500658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8130 -0.2362 2.6413 3.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3427 -104.3734 -109.3940 2.6496 -6.7920 -0.6621

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