GENERAL INFO

Title: 000154388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97727
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: -513.742506377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1882 0.0000 0.0002 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5915 -130.4511 -124.1543 0.0000 -0.0006 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -513.742506377 Eh
Zero-point correction 0.136735 Eh
Thermal correction to Energy 0.151437 Eh
Thermal correction to Enthalpy 0.152381 Eh
Thermal correction to Gibbs Free Energy 0.090101 Eh
Sum of electronic and zero-point Energies -513.605772 Eh
Sum of electronic and thermal Energies -513.591069 Eh
Sum of electronic and thermal Enthalpies -513.590125 Eh
Sum of electronic and thermal Free Energies -513.652405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1882 0.0000 -0.0002 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8507 -130.4511 -124.1543 0.0000 -0.0005 -0.0019

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