GENERAL INFO

Title: 000139802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 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: -410.846959265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1778 0.2281 0.0000 3.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2969 -84.7965 -93.3276 0.4872 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -410.846917155 Eh
Zero-point correction 0.123936 Eh
Thermal correction to Energy 0.134277 Eh
Thermal correction to Enthalpy 0.135221 Eh
Thermal correction to Gibbs Free Energy 0.085702 Eh
Sum of electronic and zero-point Energies -410.722981 Eh
Sum of electronic and thermal Energies -410.712640 Eh
Sum of electronic and thermal Enthalpies -410.711696 Eh
Sum of electronic and thermal Free Energies -410.761215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.1865 0.0000 3.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8336 -72.8464 -93.3275 -0.0421 0.0001 0.0002

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