GENERAL INFO

Title: 000181262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -488.187793110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0531 -1.1433 -0.0009 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7177 -98.0543 -96.9958 -3.5252 -0.0020 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -488.187832240 Eh
Zero-point correction 0.157467 Eh
Thermal correction to Energy 0.168936 Eh
Thermal correction to Enthalpy 0.169880 Eh
Thermal correction to Gibbs Free Energy 0.117248 Eh
Sum of electronic and zero-point Energies -488.030366 Eh
Sum of electronic and thermal Energies -488.018897 Eh
Sum of electronic and thermal Enthalpies -488.017953 Eh
Sum of electronic and thermal Free Energies -488.070584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1059 -0.9899 0.0002 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6299 -97.2348 -96.9960 -1.1807 0.0011 0.0072

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