GENERAL INFO

Title: 000042948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29587
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: -539.288727230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0046 0.0000 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8753 -157.9693 -157.8460 -0.0003 -4.1787 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -539.288715528 Eh
Zero-point correction 0.116393 Eh
Thermal correction to Energy 0.135128 Eh
Thermal correction to Enthalpy 0.136072 Eh
Thermal correction to Gibbs Free Energy 0.061628 Eh
Sum of electronic and zero-point Energies -539.172322 Eh
Sum of electronic and thermal Energies -539.153587 Eh
Sum of electronic and thermal Enthalpies -539.152643 Eh
Sum of electronic and thermal Free Energies -539.227088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0046 0.0000 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2180 -157.9700 -157.5030 0.0000 -3.9950 0.0000

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