GENERAL INFO

Title: 000198651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 3 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: -2208.58666483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0307 2.2374 -1.8823 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8667 -122.3855 -122.4502 10.7774 7.9834 2.6792

JOB |

Energies

Energy Value Units
SCF Done: -2208.58664858 Eh
Zero-point correction 0.121113 Eh
Thermal correction to Energy 0.137314 Eh
Thermal correction to Enthalpy 0.138258 Eh
Thermal correction to Gibbs Free Energy 0.076041 Eh
Sum of electronic and zero-point Energies -2208.465536 Eh
Sum of electronic and thermal Energies -2208.449335 Eh
Sum of electronic and thermal Enthalpies -2208.448391 Eh
Sum of electronic and thermal Free Energies -2208.510608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1361 2.1567 1.8600 3.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8442 -122.0088 -122.5773 -11.4481 7.3883 -3.1614

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