GENERAL INFO

Title: 000038385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24916
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: -513.738791221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7401 2.2454 0.4500 2.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7179 -126.7563 -126.2471 7.9996 -5.5391 -4.2317

JOB |

Energies

Energy Value Units
SCF Done: -513.738752567 Eh
Zero-point correction 0.137259 Eh
Thermal correction to Energy 0.152611 Eh
Thermal correction to Enthalpy 0.153555 Eh
Thermal correction to Gibbs Free Energy 0.089595 Eh
Sum of electronic and zero-point Energies -513.601493 Eh
Sum of electronic and thermal Energies -513.586141 Eh
Sum of electronic and thermal Enthalpies -513.585197 Eh
Sum of electronic and thermal Free Energies -513.649158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3760 1.6008 1.9529 2.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4460 -117.6793 -129.5110 7.3956 2.4790 1.5195

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