GENERAL INFO

Title: 000183559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 1 Cl 1 F 3 N 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: -1341.63132097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6890 3.5812 -0.0049 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3546 -140.4546 -116.1249 8.9423 0.0062 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1341.63135218 Eh
Zero-point correction 0.142465 Eh
Thermal correction to Energy 0.158016 Eh
Thermal correction to Enthalpy 0.158960 Eh
Thermal correction to Gibbs Free Energy 0.097269 Eh
Sum of electronic and zero-point Energies -1341.488887 Eh
Sum of electronic and thermal Energies -1341.473336 Eh
Sum of electronic and thermal Enthalpies -1341.472392 Eh
Sum of electronic and thermal Free Energies -1341.534083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2521 -3.2572 -0.0036 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8562 -142.0609 -116.1238 9.6058 -0.0082 0.0107

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