GENERAL INFO

Title: 000057995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 F 6 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: -1686.84572913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6659 -2.6515 0.5611 5.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9908 -128.9689 -112.8135 -2.1116 8.5832 3.7350

JOB |

Energies

Energy Value Units
SCF Done: -1686.84574046 Eh
Zero-point correction 0.179391 Eh
Thermal correction to Energy 0.199412 Eh
Thermal correction to Enthalpy 0.200356 Eh
Thermal correction to Gibbs Free Energy 0.127536 Eh
Sum of electronic and zero-point Energies -1686.666350 Eh
Sum of electronic and thermal Energies -1686.646328 Eh
Sum of electronic and thermal Enthalpies -1686.645384 Eh
Sum of electronic and thermal Free Energies -1686.718204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3317 1.7396 -2.7064 5.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9264 -112.6965 -127.2339 -4.5390 0.0021 6.1480

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