GENERAL INFO

Title: 000198645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 2 Cl 1 F 4 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: -1300.16591223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4390 3.0255 0.3864 3.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2370 -117.4289 -120.6381 8.5228 1.1420 0.3219

JOB |

Energies

Energy Value Units
SCF Done: -1300.16584205 Eh
Zero-point correction 0.081085 Eh
Thermal correction to Energy 0.096578 Eh
Thermal correction to Enthalpy 0.097522 Eh
Thermal correction to Gibbs Free Energy 0.034368 Eh
Sum of electronic and zero-point Energies -1300.084757 Eh
Sum of electronic and thermal Energies -1300.069264 Eh
Sum of electronic and thermal Enthalpies -1300.068320 Eh
Sum of electronic and thermal Free Energies -1300.131474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1129 3.0795 -0.0258 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5644 -122.5777 -120.6665 -13.0666 0.0906 -0.0061

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