GENERAL INFO

Title: 000015583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 Cl 6
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: -3080.61753675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0400 -0.6950 0.4740 1.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2962 -137.3959 -139.6103 0.6423 -1.9638 1.0258

JOB |

Energies

Energy Value Units
SCF Done: -3080.61761737 Eh
Zero-point correction 0.110380 Eh
Thermal correction to Energy 0.126437 Eh
Thermal correction to Enthalpy 0.127381 Eh
Thermal correction to Gibbs Free Energy 0.064519 Eh
Sum of electronic and zero-point Energies -3080.507237 Eh
Sum of electronic and thermal Energies -3080.491181 Eh
Sum of electronic and thermal Enthalpies -3080.490237 Eh
Sum of electronic and thermal Free Energies -3080.553098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 0.7625 -0.2840 1.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3316 -137.5707 -139.0992 -1.4732 1.0117 1.0847

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