GENERAL INFO

Title: 000178847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 F 3 N 2 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: -1863.60241826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7124 -2.4403 -0.5627 3.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5533 -116.0272 -122.9554 -15.9142 -2.7953 2.1294

JOB |

Energies

Energy Value Units
SCF Done: -1863.60241157 Eh
Zero-point correction 0.161040 Eh
Thermal correction to Energy 0.179867 Eh
Thermal correction to Enthalpy 0.180811 Eh
Thermal correction to Gibbs Free Energy 0.110781 Eh
Sum of electronic and zero-point Energies -1863.441371 Eh
Sum of electronic and thermal Energies -1863.422544 Eh
Sum of electronic and thermal Enthalpies -1863.421600 Eh
Sum of electronic and thermal Free Energies -1863.491631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4164 2.7904 0.0106 3.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7094 -111.7660 -123.5046 -12.5588 -0.0263 -0.0461

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