GENERAL INFO

Title: 000026823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 3 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: -1213.78088874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9201 2.8335 -0.0005 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7232 -124.7948 -131.8048 6.5103 -0.0040 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1213.78088440 Eh
Zero-point correction 0.078714 Eh
Thermal correction to Energy 0.093987 Eh
Thermal correction to Enthalpy 0.094931 Eh
Thermal correction to Gibbs Free Energy 0.032787 Eh
Sum of electronic and zero-point Energies -1213.702170 Eh
Sum of electronic and thermal Energies -1213.686897 Eh
Sum of electronic and thermal Enthalpies -1213.685953 Eh
Sum of electronic and thermal Free Energies -1213.748098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2872 2.9647 0.0002 2.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8445 -128.7490 -131.8037 -11.9820 -0.0015 -0.0002

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