GENERAL INFO

Title: 000299007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6BrCl
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: -857.497532737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 -0.0492 0.0000 0.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5725 -75.2046 -90.3175 -8.3614 -0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -857.497535159 Eh
Zero-point correction 0.125375 Eh
Thermal correction to Energy 0.135138 Eh
Thermal correction to Enthalpy 0.136082 Eh
Thermal correction to Gibbs Free Energy 0.088640 Eh
Sum of electronic and zero-point Energies -857.372160 Eh
Sum of electronic and thermal Energies -857.362398 Eh
Sum of electronic and thermal Enthalpies -857.361453 Eh
Sum of electronic and thermal Free Energies -857.408895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -0.0544 0.0000 0.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9564 -70.8214 -90.3167 -3.1138 -0.0003 0.0008

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