GENERAL INFO

Title: 000197802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Cl 3 F 3 N 3 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: -2298.49956655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3594 -0.9573 -0.0002 1.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2799 -138.3740 -125.1757 8.7597 0.0166 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -2298.49951381 Eh
Zero-point correction 0.091196 Eh
Thermal correction to Energy 0.106909 Eh
Thermal correction to Enthalpy 0.107853 Eh
Thermal correction to Gibbs Free Energy 0.045850 Eh
Sum of electronic and zero-point Energies -2298.408318 Eh
Sum of electronic and thermal Energies -2298.392605 Eh
Sum of electronic and thermal Enthalpies -2298.391661 Eh
Sum of electronic and thermal Free Energies -2298.453664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4735 -0.7705 -0.0010 1.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2152 -140.9746 -125.1760 -7.6804 0.0124 0.0071

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