GENERAL INFO

Title: 000163845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 2 F 3 N 4
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: -1859.53196123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3136 0.1208 1.5157 2.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2843 -125.2391 -124.4742 -0.5330 19.1146 -0.0706

JOB |

Energies

Energy Value Units
SCF Done: -1859.53196119 Eh
Zero-point correction 0.146565 Eh
Thermal correction to Energy 0.163226 Eh
Thermal correction to Enthalpy 0.164171 Eh
Thermal correction to Gibbs Free Energy 0.101261 Eh
Sum of electronic and zero-point Energies -1859.385396 Eh
Sum of electronic and thermal Energies -1859.368735 Eh
Sum of electronic and thermal Enthalpies -1859.367791 Eh
Sum of electronic and thermal Free Energies -1859.430700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2980 0.1229 1.5289 2.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2421 -125.2374 -124.9335 -0.4695 19.6661 -0.0972

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