GENERAL INFO

Title: 000246578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Br4
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: -361.509482356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2806 1.0895 -0.2742 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3953 -107.7514 -105.7507 -1.1310 -2.1410 -6.9615

JOB |

Energies

Energy Value Units
SCF Done: -361.509453590 Eh
Zero-point correction 0.113808 Eh
Thermal correction to Energy 0.126870 Eh
Thermal correction to Enthalpy 0.127815 Eh
Thermal correction to Gibbs Free Energy 0.070051 Eh
Sum of electronic and zero-point Energies -361.395646 Eh
Sum of electronic and thermal Energies -361.382583 Eh
Sum of electronic and thermal Enthalpies -361.381639 Eh
Sum of electronic and thermal Free Energies -361.439403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2595 0.5151 -1.0650 3.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5604 -113.4274 -99.6491 -3.2965 1.2011 1.6940

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