GENERAL INFO

Title: 000164594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 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: -1232.31934998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7930 -0.7021 -0.0092 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2292 -80.8871 -85.7124 -1.8159 0.0221 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1232.31935216 Eh
Zero-point correction 0.093063 Eh
Thermal correction to Energy 0.103545 Eh
Thermal correction to Enthalpy 0.104489 Eh
Thermal correction to Gibbs Free Energy 0.055916 Eh
Sum of electronic and zero-point Energies -1232.226289 Eh
Sum of electronic and thermal Energies -1232.215807 Eh
Sum of electronic and thermal Enthalpies -1232.214863 Eh
Sum of electronic and thermal Free Energies -1232.263437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8348 -0.5828 -0.0109 1.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6338 -81.0140 -85.7125 -4.2030 0.0321 0.0141

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