GENERAL INFO

Title: 000020426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 3 Cl 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: -1498.21194116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 0.3479 1.0801 1.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3931 -164.6527 -138.7461 0.2112 -4.5310 -0.2639

JOB |

Energies

Energy Value Units
SCF Done: -1498.21187821 Eh
Zero-point correction 0.183866 Eh
Thermal correction to Energy 0.202908 Eh
Thermal correction to Enthalpy 0.203853 Eh
Thermal correction to Gibbs Free Energy 0.131979 Eh
Sum of electronic and zero-point Energies -1498.028012 Eh
Sum of electronic and thermal Energies -1498.008970 Eh
Sum of electronic and thermal Enthalpies -1498.008026 Eh
Sum of electronic and thermal Free Energies -1498.079900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0675 0.2573 -1.1038 1.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6142 -164.0368 -138.3292 -0.6403 -3.5675 1.0942

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