GENERAL INFO

Title: 000055956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 F 3 N 2 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: -1749.21308477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7144 3.7370 -1.9533 4.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0000 -104.9207 -111.0428 9.9354 8.1651 1.8851

JOB |

Energies

Energy Value Units
SCF Done: -1749.21307427 Eh
Zero-point correction 0.130488 Eh
Thermal correction to Energy 0.145382 Eh
Thermal correction to Enthalpy 0.146326 Eh
Thermal correction to Gibbs Free Energy 0.087263 Eh
Sum of electronic and zero-point Energies -1749.082586 Eh
Sum of electronic and thermal Energies -1749.067693 Eh
Sum of electronic and thermal Enthalpies -1749.066748 Eh
Sum of electronic and thermal Free Energies -1749.125811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8231 -3.7011 1.9229 4.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3217 -104.0859 -111.1809 -10.4806 -7.6890 1.9781

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