GENERAL INFO

Title: 000262260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Br2
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: -489.402149254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5806 0.0000 0.0000 0.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2046 -102.0814 -105.4826 0.0014 0.0001 -0.1316

JOB |

Energies

Energy Value Units
SCF Done: -489.402144529 Eh
Zero-point correction 0.179167 Eh
Thermal correction to Energy 0.191865 Eh
Thermal correction to Enthalpy 0.192809 Eh
Thermal correction to Gibbs Free Energy 0.138376 Eh
Sum of electronic and zero-point Energies -489.222978 Eh
Sum of electronic and thermal Energies -489.210279 Eh
Sum of electronic and thermal Enthalpies -489.209335 Eh
Sum of electronic and thermal Free Energies -489.263769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5806 0.0000 0.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0770 -84.5116 -105.4875 0.0000 -0.0037 0.0000

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