GENERAL INFO

Title: 000083060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52043
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: -488.189732392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 2.3924 2.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5211 -101.1002 -99.7746 2.6935 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -488.189752092 Eh
Zero-point correction 0.157506 Eh
Thermal correction to Energy 0.169851 Eh
Thermal correction to Enthalpy 0.170795 Eh
Thermal correction to Gibbs Free Energy 0.114645 Eh
Sum of electronic and zero-point Energies -488.032246 Eh
Sum of electronic and thermal Energies -488.019901 Eh
Sum of electronic and thermal Enthalpies -488.018957 Eh
Sum of electronic and thermal Free Energies -488.075107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 2.3908 2.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3388 -97.2800 -96.5589 8.4416 0.0002 -0.0002

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