GENERAL INFO

Title: 000154513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4
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: -513.748613102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3614 -1.1857 -0.4859 1.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9649 -125.1534 -133.6592 3.1795 1.3510 2.4209

JOB |

Energies

Energy Value Units
SCF Done: -513.748587716 Eh
Zero-point correction 0.137410 Eh
Thermal correction to Energy 0.152769 Eh
Thermal correction to Enthalpy 0.153713 Eh
Thermal correction to Gibbs Free Energy 0.089599 Eh
Sum of electronic and zero-point Energies -513.611178 Eh
Sum of electronic and thermal Energies -513.595819 Eh
Sum of electronic and thermal Enthalpies -513.594875 Eh
Sum of electronic and thermal Free Energies -513.658989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4292 -1.1353 -0.5468 1.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1299 -124.6715 -133.1815 2.0755 1.1458 3.2625

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