GENERAL INFO

Title: 000026822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 2 Cl 2 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: -1660.38032791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2589 3.0206 -0.0006 3.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9013 -126.6298 -129.0067 4.8268 -0.0021 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1660.38033233 Eh
Zero-point correction 0.079303 Eh
Thermal correction to Energy 0.094313 Eh
Thermal correction to Enthalpy 0.095258 Eh
Thermal correction to Gibbs Free Energy 0.034388 Eh
Sum of electronic and zero-point Energies -1660.301029 Eh
Sum of electronic and thermal Energies -1660.286019 Eh
Sum of electronic and thermal Enthalpies -1660.285075 Eh
Sum of electronic and thermal Free Energies -1660.345944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2121 -3.0396 -0.0002 3.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7135 -126.9127 -129.0067 -8.6776 -0.0003 0.0002

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