GENERAL INFO

Title: 000154282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 6
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: -539.290250711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0910 0.0051 0.1053 1.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7459 -157.9930 -157.8152 -0.2071 -3.4279 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -539.290277638 Eh
Zero-point correction 0.116283 Eh
Thermal correction to Energy 0.135053 Eh
Thermal correction to Enthalpy 0.135997 Eh
Thermal correction to Gibbs Free Energy 0.062147 Eh
Sum of electronic and zero-point Energies -539.173994 Eh
Sum of electronic and thermal Energies -539.155225 Eh
Sum of electronic and thermal Enthalpies -539.154281 Eh
Sum of electronic and thermal Free Energies -539.228130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0844 0.0071 -0.1607 1.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6475 -157.9909 -157.4561 -0.1273 3.4758 -0.0274

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