GENERAL INFO

Title: 000244430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Br6
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: -387.052519678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9680 -127.4476 -139.0306 1.1415 0.0104 -1.1140

JOB |

Energies

Energy Value Units
SCF Done: -387.052536751 Eh
Zero-point correction 0.092479 Eh
Thermal correction to Energy 0.109009 Eh
Thermal correction to Enthalpy 0.109953 Eh
Thermal correction to Gibbs Free Energy 0.040916 Eh
Sum of electronic and zero-point Energies -386.960058 Eh
Sum of electronic and thermal Energies -386.943528 Eh
Sum of electronic and thermal Enthalpies -386.942584 Eh
Sum of electronic and thermal Free Energies -387.011621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9594 -127.3505 -139.1356 1.2327 0.0238 0.0067

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