GENERAL INFO

Title: 000209455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 3 Cl 1 N 1 O 1
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: -937.378717204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6272 1.7791 -0.2458 2.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2689 -117.7732 -117.3345 3.3417 -0.9689 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -937.378606339 Eh
Zero-point correction 0.113057 Eh
Thermal correction to Energy 0.127670 Eh
Thermal correction to Enthalpy 0.128615 Eh
Thermal correction to Gibbs Free Energy 0.066282 Eh
Sum of electronic and zero-point Energies -937.265549 Eh
Sum of electronic and thermal Energies -937.250936 Eh
Sum of electronic and thermal Enthalpies -937.249992 Eh
Sum of electronic and thermal Free Energies -937.312325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2181 0.9774 0.0101 2.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1766 -115.3387 -117.3759 -4.1044 0.0482 -0.0053

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